cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid

C17H17ClN2O4S — CID 120678938

IUPACcis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H17ClN2O4S/c18-14-11-3-1-2-4-12(11)25-15(14)16(22)19-8-13(21)20-10-6-5-9(7-10)17(23)24/h1-4,9-10H,5-8H2,(H,19,22)(H,20,21)(H,23,24)/t9-,10+/m1/s1
InChIKeyGDMHECDXQKVPEE-ZJUUUORDSA-N
MW380.85 g/mol
LogP2.65
Rot. Bonds5

About cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678938) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678938
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Namecis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H17ClN2O4S/c18-14-11-3-1-2-4-12(11)25-15(14)16(22)19-8-13(21)20-10-6-5-9(7-10)17(23)24/h1-4,9-10H,5-8H2,(H,19,22)(H,20,21)(H,23,24)/t9-,10+/m1/s1
InChIKeyGDMHECDXQKVPEE-ZJUUUORDSA-N
XLogP2.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]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-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170519
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
CID 120526632
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9303925

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid (CID 120678938) is cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid is O=C(CNC(=O)c1sc2ccccc2c1Cl)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GDMHECDXQKVPEE-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c18-14-11-3-1-2-4-12(11)25-15(14)16(22)19-8-13(21)20-10-6-5-9(7-10)17(23)24/h1-4,9-10H,5-8H2,(H,19,22)(H,20,21)(H,23,24)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 380.85 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).