4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid

C19H17NO4S2 — CID 142097848

IUPAC4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid
SMILESO=CN(O)[C@H](CSCc1ccc2sccc2c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17NO4S2/c21-12-20(24)17(14-2-4-15(5-3-14)19(22)23)11-25-10-13-1-6-18-16(9-13)7-8-26-18/h1-9,12,17,24H,10-11H2,(H,22,23)/t17-/m1/s1
InChIKeyHCCYHUYIELXWOX-QGZVFWFLSA-N
MW387.48 g/mol
LogP4.42
Rot. Bonds8

About 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid

4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid (PubChem CID 142097848) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid
PubChem CID142097848
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid
SMILESO=CN(O)[C@H](CSCc1ccc2sccc2c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17NO4S2/c21-12-20(24)17(14-2-4-15(5-3-14)19(22)23)11-25-10-13-1-6-18-16(9-13)7-8-26-18/h1-9,12,17,24H,10-11H2,(H,22,23)/t17-/m1/s1
InChIKeyHCCYHUYIELXWOX-QGZVFWFLSA-N
XLogP4.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic 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

N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
CID 10109667
N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
CID 10135329
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 12834411
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide
CID 142097833
2-(1-benzothiophen-5-yl)-2-bromoacetaldehyde
CID 87677672
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
CID 103252357
[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 10118981
5-(1-benzothiophen-5-ylamino)furan-2-carboxylic acid
CID 65450512
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 87986866
(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
CID 95124233

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid (CID 142097848) is 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid is O=CN(O)[C@H](CSCc1ccc2sccc2c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid?
The InChIKey is HCCYHUYIELXWOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17NO4S2/c21-12-20(24)17(14-2-4-15(5-3-14)19(22)23)11-25-10-13-1-6-18-16(9-13)7-8-26-18/h1-9,12,17,24H,10-11H2,(H,22,23)/t17-/m1/s1.
What are the key properties of 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid?
4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid is sourced from PubChem (CID 142097848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).