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

C31H44N4O3S — CID 143324492

IUPACethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C29H38N4O3S.C2H6/c1-20-9-11-22(12-10-20)27(34)33(23-13-17-32(18-14-23)29-30-15-6-16-31-29)24-19-25(21-7-4-3-5-8-21)37-26(24)28(35)36-2;1-2/h6-7,15-16,19-20,22-23H,3-5,8-14,17-18H2,1-2H3;1-2H3
InChIKeySFHSNQAHPMSOFE-UHFFFAOYSA-N
MW552.79 g/mol
LogP7.14
Rot. Bonds6

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

ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (PubChem CID 143324492) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
PubChem CID143324492
Molecular FormulaC31H44N4O3S
Molecular Weight552.79 g/mol
Exact Mass552.31
IUPAC Nameethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C29H38N4O3S.C2H6/c1-20-9-11-22(12-10-20)27(34)33(23-13-17-32(18-14-23)29-30-15-6-16-31-29)24-19-25(21-7-4-3-5-8-21)37-26(24)28(35)36-2;1-2/h6-7,15-16,19-20,22-23H,3-5,8-14,17-18H2,1-2H3;1-2H3
InChIKeySFHSNQAHPMSOFE-UHFFFAOYSA-N
XLogP7.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[1-(4-methyl-2-thiophen-2-ylpyrimidine-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44279000
methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate
CID 110196590
3-[[4-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50907837
Methyl 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945237
Methyl 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945274
5-Tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803436
Methyl 6-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2954516
Ethyl 5-phenyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]carbonothioyl}amino)thiophene-3-carboxylate
CID 2954837
Ethyl 5-benzyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]carbonothioyl}amino)thiophene-3-carboxylate
CID 2957168
Ethyl 6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17537514
Methyl 3-methyl-5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophene-2-carboxylate
CID 11315242
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 11962198

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate (CID 143324492) is ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is CC.COC(=O)c1sc(C2=CCCCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(c2ncccn2)CC1.
What is the InChIKey of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
The InChIKey is SFHSNQAHPMSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S.C2H6/c1-20-9-11-22(12-10-20)27(34)33(23-13-17-32(18-14-23)29-30-15-6-16-31-29)24-19-25(21-7-4-3-5-8-21)37-26(24)28(35)36-2;1-2/h6-7,15-16,19-20,22-23H,3-5,8-14,17-18H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate?
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate has a molecular weight of 552.79 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 143324492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).