5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C107H148F6N4O16S4 — CID 159437183

IUPAC5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=C(F)C(F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=C(F)CCCC2F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=C(F)CCCC3F)sc2C(=O)O)CC1
InChIInChI=1S/2C27H37F2NO4S.C27H39NO4S.C26H35F2NO4S/c1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)24-20(28)5-4-6-21(24)29;1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)20-5-4-6-21(28)24(20)29;1-18-9-11-20(12-10-18)26(29)28(21-13-15-22(31-2)16-14-21)23-17-24(19-7-5-4-6-8-19)33-25(23)27(30)32-3;1-15-6-8-16(9-7-15)25(30)29(17-10-12-18(33-2)13-11-17)21-14-22(34-24(21)26(31)32)23-19(27)4-3-5-20(23)28/h15-20H,4-14H2,1-3H3;15-19,21H,4-14H2,1-3H3;7,17-18,20-22H,4-6,8-16H2,1-3H3;14-19H,3-13H2,1-2H3,(H,31,32)
InChIKeyLRSLFTGHYYQHBC-UHFFFAOYSA-N
MW1988.63 g/mol
LogP27.08
Rot. Bonds24

About 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 159437183) has the molecular formula C107H148F6N4O16S4 and a molecular weight of 1988.63 g/mol. Its IUPAC name is 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID159437183
Molecular FormulaC107H148F6N4O16S4
Molecular Weight1988.63 g/mol
Exact Mass1986.97
IUPAC Name5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=C(F)C(F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=C(F)CCCC2F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=C(F)CCCC3F)sc2C(=O)O)CC1
InChIInChI=1S/2C27H37F2NO4S.C27H39NO4S.C26H35F2NO4S/c1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)24-20(28)5-4-6-21(24)29;1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)20-5-4-6-21(28)24(20)29;1-18-9-11-20(12-10-18)26(29)28(21-13-15-22(31-2)16-14-21)23-17-24(19-7-5-4-6-8-19)33-25(23)27(30)32-3;1-15-6-8-16(9-7-15)25(30)29(17-10-12-18(33-2)13-11-17)21-14-22(34-24(21)26(31)32)23-19(27)4-3-5-20(23)28/h15-20H,4-14H2,1-3H3;15-19,21H,4-14H2,1-3H3;7,17-18,20-22H,4-6,8-16H2,1-3H3;14-19H,3-13H2,1-2H3,(H,31,32)
InChIKeyLRSLFTGHYYQHBC-UHFFFAOYSA-N
XLogP27.08
TPSA234.36 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001988.63
LogP ≤ 527.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 159437183) is 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C2=C(F)C(F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=C(F)CCCC2F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=C(F)CCCC3F)sc2C(=O)O)CC1.
What is the InChIKey of 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is LRSLFTGHYYQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37F2NO4S.C27H39NO4S.C26H35F2NO4S/c1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)24-20(28)5-4-6-21(24)29;1-16-7-9-17(10-8-16)26(31)30(18-11-13-19(33-2)14-12-18)22-15-23(35-25(22)27(32)34-3)20-5-4-6-21(28)24(20)29;1-18-9-11-20(12-10-18)26(29)28(21-13-15-22(31-2)16-14-21)23-17-24(19-7-5-4-6-8-19)33-25(23)27(30)32-3;1-15-6-8-16(9-7-15)25(30)29(17-10-12-18(33-2)13-11-17)21-14-22(34-24(21)26(31)32)23-19(27)4-3-5-20(23)28/h15-20H,4-14H2,1-3H3;15-19,21H,4-14H2,1-3H3;7,17-18,20-22H,4-6,8-16H2,1-3H3;14-19H,3-13H2,1-2H3,(H,31,32).
What are the key properties of 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 1988.63 g/mol, XLogP of 27.08, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 159437183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).