(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid

C12H9Cl2NO4S — CID 80749074

IUPAC(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NO4S/c13-5-1-2-6-8(3-5)20-10(9(6)14)11(17)15-7(4-16)12(18)19/h1-3,7,16H,4H2,(H,15,17)(H,18,19)/t7-/m1/s1
InChIKeyLCKCAXGAIMJJMH-SSDOTTSWSA-N
MW334.18 g/mol
LogP2.38
Rot. Bonds4

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

(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 80749074) has the molecular formula C12H9Cl2NO4S and a molecular weight of 334.18 g/mol. Its IUPAC name is (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID80749074
Molecular FormulaC12H9Cl2NO4S
Molecular Weight334.18 g/mol
Exact Mass332.96
IUPAC Name(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NO4S/c13-5-1-2-6-8(3-5)20-10(9(6)14)11(17)15-7(4-16)12(18)19/h1-3,7,16H,4H2,(H,15,17)(H,18,19)/t7-/m1/s1
InChIKeyLCKCAXGAIMJJMH-SSDOTTSWSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243664
(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
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
CID 16639718
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 80749074) is (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is LCKCAXGAIMJJMH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H9Cl2NO4S/c13-5-1-2-6-8(3-5)20-10(9(6)14)11(17)15-7(4-16)12(18)19/h1-3,7,16H,4H2,(H,15,17)(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 334.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80749074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).