4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid

C16H23NO3S — CID 80537337

IUPAC4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc2c(s1)CCCCCC2)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(16(19)20)8-9-17-15(18)14-10-12-6-4-2-3-5-7-13(12)21-14/h10-11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPLQCPZKGAALVEO-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.25
Rot. Bonds5

About 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid

4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid (PubChem CID 80537337) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
PubChem CID80537337
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc2c(s1)CCCCCC2)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(16(19)20)8-9-17-15(18)14-10-12-6-4-2-3-5-7-13(12)21-14/h10-11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPLQCPZKGAALVEO-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid with MolForge

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Related Compounds

N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
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
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid (CID 80537337) is 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid is CC(CCNC(=O)c1cc2c(s1)CCCCCC2)C(=O)O.
What is the InChIKey of 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid?
The InChIKey is PLQCPZKGAALVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(16(19)20)8-9-17-15(18)14-10-12-6-4-2-3-5-7-13(12)21-14/h10-11H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid?
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).