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

C14H16N2O3S — CID 804925

IUPAC5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
SMILESN#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H16N2O3S/c15-8-10-9-4-1-2-5-11(9)20-14(10)16-12(17)6-3-7-13(18)19/h1-7H2,(H,16,17)(H,18,19)
InChIKeyDNSUIRTWONTYEZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.69
Rot. Bonds5

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

5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 804925) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID804925
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
SMILESN#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H16N2O3S/c15-8-10-9-4-1-2-5-11(9)20-14(10)16-12(17)6-3-7-13(18)19/h1-7H2,(H,16,17)(H,18,19)
InChIKeyDNSUIRTWONTYEZ-UHFFFAOYSA-N
XLogP2.69
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

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-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 4592654
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
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-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4284571
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopentanecarboxamide
CID 4578060
6-[(6-Tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4601136
[(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-methylsulfanyl]-acetic acid
CID 646890
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 657966
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-methylbutanamide
CID 800118

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid (CID 804925) is 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid is N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCC2.
What is the InChIKey of 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is DNSUIRTWONTYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-8-10-9-4-1-2-5-11(9)20-14(10)16-12(17)6-3-7-13(18)19/h1-7H2,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 804925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).