2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid

C13H11Cl2NO4S — CID 61243664

IUPAC2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO4S/c14-6-1-2-7-9(5-6)21-11(10(7)15)12(18)16-8(3-4-17)13(19)20/h1-2,5,8,17H,3-4H2,(H,16,18)(H,19,20)
InChIKeyYSCSRAMKFLQXMK-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.77
Rot. Bonds5

About 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 61243664) has the molecular formula C13H11Cl2NO4S and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID61243664
Molecular FormulaC13H11Cl2NO4S
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO4S/c14-6-1-2-7-9(5-6)21-11(10(7)15)12(18)16-8(3-4-17)13(19)20/h1-2,5,8,17H,3-4H2,(H,16,18)(H,19,20)
InChIKeyYSCSRAMKFLQXMK-UHFFFAOYSA-N
XLogP2.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390254
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
(2R)-2-[(5-chloro-2-hydroxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004943
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid (CID 61243664) is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid is O=C(NC(CCO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is YSCSRAMKFLQXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4S/c14-6-1-2-7-9(5-6)21-11(10(7)15)12(18)16-8(3-4-17)13(19)20/h1-2,5,8,17H,3-4H2,(H,16,18)(H,19,20).
What are the key properties of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 348.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).