2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

C20H26N2O3S — CID 31617196

IUPAC2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESN#Cc1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc2c1CCCCC2
InChIInChI=1S/C20H26N2O3S/c21-13-15-14-7-3-1-4-8-16(14)26-19(15)22-17(23)11-20(12-18(24)25)9-5-2-6-10-20/h1-12H2,(H,22,23)(H,24,25)
InChIKeyWAGIPMPNWJLQAJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.64
Rot. Bonds5

About 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 31617196) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID31617196
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESN#Cc1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc2c1CCCCC2
InChIInChI=1S/C20H26N2O3S/c21-13-15-14-7-3-1-4-8-16(14)26-19(15)22-17(23)11-20(12-18(24)25)9-5-2-6-10-20/h1-12H2,(H,22,23)(H,24,25)
InChIKeyWAGIPMPNWJLQAJ-UHFFFAOYSA-N
XLogP4.64
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[1-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 56809479
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (CID 31617196) is 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is N#Cc1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc2c1CCCCC2.
What is the InChIKey of 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is WAGIPMPNWJLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c21-13-15-14-7-3-1-4-8-16(14)26-19(15)22-17(23)11-20(12-18(24)25)9-5-2-6-10-20/h1-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 374.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 31617196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).