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

C15H18N2O3S — CID 4592654

IUPAC5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
SMILESN#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H18N2O3S/c16-9-11-10-5-2-1-3-6-12(10)21-15(11)17-13(18)7-4-8-14(19)20/h1-8H2,(H,17,18)(H,19,20)
InChIKeySDTCKLROTYTSPK-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.08
Rot. Bonds5

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

5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 4592654) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID4592654
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
SMILESN#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H18N2O3S/c16-9-11-10-5-2-1-3-6-12(10)21-15(11)17-13(18)7-4-8-14(19)20/h1-8H2,(H,17,18)(H,19,20)
InChIKeySDTCKLROTYTSPK-UHFFFAOYSA-N
XLogP3.08
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 645308
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide
CID 4613462
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 2900202
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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)butanamide
CID 3145237
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
Cambridge id 5310979
CID 766685
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 3131757
5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-5-oxopentanoic acid
CID 804925
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbutanamide
CID 2900309
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 3131758

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid (CID 4592654) is 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid is N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is SDTCKLROTYTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-9-11-10-5-2-1-3-6-12(10)21-15(11)17-13(18)7-4-8-14(19)20/h1-8H2,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 306.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 4592654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).