cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid

C17H23NO3S — CID 120678419

IUPACcis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H23NO3S/c19-16(18-13-8-7-12(9-13)17(20)21)15-10-11-5-3-1-2-4-6-14(11)22-15/h10,12-13H,1-9H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyLLHVFLVLBVMULE-OLZOCXBDSA-N
MW321.44 g/mol
LogP3.39
Rot. Bonds3

About cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid (PubChem CID 120678419) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
PubChem CID120678419
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namecis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H23NO3S/c19-16(18-13-8-7-12(9-13)17(20)21)15-10-11-5-3-1-2-4-6-14(11)22-15/h10,12-13H,1-9H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyLLHVFLVLBVMULE-OLZOCXBDSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66031724
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119456368
N-(2-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 120600778
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55339840
N-(3-aminocyclobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43595018
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525
N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid (CID 120678419) is cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The InChIKey is LLHVFLVLBVMULE-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16(18-13-8-7-12(9-13)17(20)21)15-10-11-5-3-1-2-4-6-14(11)22-15/h10,12-13H,1-9H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).