(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid

C14H11ClO3S — CID 70637459

IUPAC(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyNLGUJWNOGYWZBI-QMMMGPOBSA-N
MW294.76 g/mol
LogP3.82
Rot. Bonds4

About (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid

(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid (PubChem CID 70637459) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid
PubChem CID70637459
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyNLGUJWNOGYWZBI-QMMMGPOBSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
(5-amino-2-chlorophenyl)-thiophen-2-ylmethanone
CID 54011537
(2-ethoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethanone
CID 82054009
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
N-hydroxy-2-[3-(thiophene-2-carbonyl)phenyl]propanamide
CID 21391750
(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
(3-chlorothiophen-2-yl)-thiophen-2-ylmethanone
CID 80529755
2-[4-chloro-3-(dimethylamino)phenyl]propanoic acid
CID 115113110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid (CID 70637459) is (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)c(Cl)c1.
What is the InChIKey of (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The InChIKey is NLGUJWNOGYWZBI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid?
(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid has a molecular weight of 294.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 70637459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).