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

C12H9Cl2NO3S — CID 54991059

IUPAC(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)O
InChIInChI=1S/C12H9Cl2NO3S/c1-5(12(17)18)15-11(16)10-9(14)7-3-2-6(13)4-8(7)19-10/h2-5H,1H3,(H,15,16)(H,17,18)/t5-/m1/s1
InChIKeyBMWGALVFKHNBLR-RXMQYKEDSA-N
MW318.18 g/mol
LogP3.41
Rot. Bonds3

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

(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 54991059) has the molecular formula C12H9Cl2NO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
PubChem CID54991059
Molecular FormulaC12H9Cl2NO3S
Molecular Weight318.18 g/mol
Exact Mass316.97
IUPAC Name(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)O
InChIInChI=1S/C12H9Cl2NO3S/c1-5(12(17)18)15-11(16)10-9(14)7-3-2-6(13)4-8(7)19-10/h2-5H,1H3,(H,15,16)(H,17,18)/t5-/m1/s1
InChIKeyBMWGALVFKHNBLR-RXMQYKEDSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243664
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
N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 7529838
3,6-dichloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2932611
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid (CID 54991059) is (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid is C[C@@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is BMWGALVFKHNBLR-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S/c1-5(12(17)18)15-11(16)10-9(14)7-3-2-6(13)4-8(7)19-10/h2-5H,1H3,(H,15,16)(H,17,18)/t5-/m1/s1.
What are the key properties of (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 318.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54991059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).