4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid

C13H14N2O3S — CID 601254

IUPAC4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
SMILESN#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H14N2O3S/c14-7-9-8-3-1-2-4-10(8)19-13(9)15-11(16)5-6-12(17)18/h1-6H2,(H,15,16)(H,17,18)
InChIKeyYBLBDQPMZNQLIG-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.30
Rot. Bonds4

About 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid

4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 601254) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID601254
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
SMILESN#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H14N2O3S/c14-7-9-8-3-1-2-4-10(8)19-13(9)15-11(16)5-6-12(17)18/h1-6H2,(H,15,16)(H,17,18)
InChIKeyYBLBDQPMZNQLIG-UHFFFAOYSA-N
XLogP2.30
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2887106
4-[(3-Cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 785020
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
CID 694422
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
CID 726183
3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 1714004
4-Chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2920918
4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2921960
4-Chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2922102
4-Chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3149154
6-[(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3658937
6-[(3-Cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4284571

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid (CID 601254) is 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid is N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2.
What is the InChIKey of 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is YBLBDQPMZNQLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-7-9-8-3-1-2-4-10(8)19-13(9)15-11(16)5-6-12(17)18/h1-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 601254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).