ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate

C32H53NO4S2 — CID 143324624

IUPACethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCC.CC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OCSC)CC1
InChIInChI=1S/C28H41NO4S2.2C2H6/c1-19-9-11-21(12-10-19)27(30)29(22-13-15-23(16-14-22)33-18-34-3)24-17-25(20-7-5-4-6-8-20)35-26(24)28(31)32-2;2*1-2/h7,17,19,21-23H,4-6,8-16,18H2,1-3H3;2*1-2H3
InChIKeyFCAJMDHBSVVHOA-UHFFFAOYSA-N
MW579.91 g/mol
LogP9.35
Rot. Bonds8

About ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate

ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate (PubChem CID 143324624) has the molecular formula C32H53NO4S2 and a molecular weight of 579.91 g/mol. Its IUPAC name is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
PubChem CID143324624
Molecular FormulaC32H53NO4S2
Molecular Weight579.91 g/mol
Exact Mass579.34
IUPAC Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCC.CC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OCSC)CC1
InChIInChI=1S/C28H41NO4S2.2C2H6/c1-19-9-11-21(12-10-19)27(30)29(22-13-15-23(16-14-22)33-18-34-3)24-17-25(20-7-5-4-6-8-20)35-26(24)28(31)32-2;2*1-2/h7,17,19,21-23H,4-6,8-16,18H2,1-3H3;2*1-2H3
InChIKeyFCAJMDHBSVVHOA-UHFFFAOYSA-N
XLogP9.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.91
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
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
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
CID 67278510
azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 173129555
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
CID 143324599
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate (CID 143324624) is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate is CC.CC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OCSC)CC1.
What is the InChIKey of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate?
The InChIKey is FCAJMDHBSVVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4S2.2C2H6/c1-19-9-11-21(12-10-19)27(30)29(22-13-15-23(16-14-22)33-18-34-3)24-17-25(20-7-5-4-6-8-20)35-26(24)28(31)32-2;2*1-2/h7,17,19,21-23H,4-6,8-16,18H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate?
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate has a molecular weight of 579.91 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 143324624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).