3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide

C18H16ClNO2S — CID 95740862

IUPAC3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC[C@@H](O)c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNO2S/c19-16-13-8-4-5-9-15(13)23-17(16)18(22)20-11-10-14(21)12-6-2-1-3-7-12/h1-9,14,21H,10-11H2,(H,20,22)/t14-/m1/s1
InChIKeyGSXKDFPBTRBSQP-CQSZACIVSA-N
MW345.85 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide (PubChem CID 95740862) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
PubChem CID95740862
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC[C@@H](O)c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNO2S/c19-16-13-8-4-5-9-15(13)23-17(16)18(22)20-11-10-14(21)12-6-2-1-3-7-12/h1-9,14,21H,10-11H2,(H,20,22)/t14-/m1/s1
InChIKeyGSXKDFPBTRBSQP-CQSZACIVSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1-benzothiophene-2-carboxamide
CID 35577406
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
CID 18527249
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide (CID 95740862) is 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide is O=C(NCC[C@@H](O)c1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GSXKDFPBTRBSQP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c19-16-13-8-4-5-9-15(13)23-17(16)18(22)20-11-10-14(21)12-6-2-1-3-7-12/h1-9,14,21H,10-11H2,(H,20,22)/t14-/m1/s1.
What are the key properties of 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95740862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).