4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid

C14H19NO4S — CID 61243999

IUPAC4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H19NO4S/c16-7-6-10(14(18)19)15-13(17)12-8-9-4-2-1-3-5-11(9)20-12/h8,10,16H,1-7H2,(H,15,17)(H,18,19)
InChIKeyJIEQPUAQEQXDPZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.58
Rot. Bonds5

About 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid

4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid (PubChem CID 61243999) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
PubChem CID61243999
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H19NO4S/c16-7-6-10(14(18)19)15-13(17)12-8-9-4-2-1-3-5-11(9)20-12/h8,10,16H,1-7H2,(H,15,17)(H,18,19)
InChIKeyJIEQPUAQEQXDPZ-UHFFFAOYSA-N
XLogP1.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
3,3-dimethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 43467846
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid (CID 61243999) is 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid is O=C(NC(CCO)C(=O)O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid?
The InChIKey is JIEQPUAQEQXDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-7-6-10(14(18)19)15-13(17)12-8-9-4-2-1-3-5-11(9)20-12/h8,10,16H,1-7H2,(H,15,17)(H,18,19).
What are the key properties of 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid?
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 61243999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).