N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide

C20H19ClN2O3S — CID 99980679

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C20H19ClN2O3S/c1-12-14(21)7-5-8-15(12)23-19(25)18(24)22-11-20(2,26)17-10-13-6-3-4-9-16(13)27-17/h3-10,26H,11H2,1-2H3,(H,22,24)(H,23,25)/t20-/m0/s1
InChIKeyZTWCTYNTZHLMBO-FQEVSTJZSA-N
MW402.90 g/mol
LogP3.83
Rot. Bonds4

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide (PubChem CID 99980679) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide
PubChem CID99980679
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C20H19ClN2O3S/c1-12-14(21)7-5-8-15(12)23-19(25)18(24)22-11-20(2,26)17-10-13-6-3-4-9-16(13)27-17/h3-10,26H,11H2,1-2H3,(H,22,24)(H,23,25)/t20-/m0/s1
InChIKeyZTWCTYNTZHLMBO-FQEVSTJZSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-pyridin-3-yloxamide
CID 86264037
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
CID 95984215
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-cyclopentyloxamide
CID 99980583
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 99979795
N'-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)oxamide
CID 111335829
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 99980052
N'-(2-chlorophenyl)-N-[2-hydroxy-2-(4-phenylphenyl)propyl]oxamide
CID 71781852
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 86263942
N'-(3-chloro-2-methylphenyl)-N-(4-phenylbutyl)oxamide
CID 4607386
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
N'-(3-chloro-2-methylphenyl)-N-(3-hydroxy-3-phenylpropyl)oxamide
CID 71782312

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide (CID 99980679) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide is Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide?
The InChIKey is ZTWCTYNTZHLMBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12-14(21)7-5-8-15(12)23-19(25)18(24)22-11-20(2,26)17-10-13-6-3-4-9-16(13)27-17/h3-10,26H,11H2,1-2H3,(H,22,24)(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide has a molecular weight of 402.90 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide is sourced from PubChem (CID 99980679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).