N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide

C19H17ClN2O3S — CID 100726740

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](O)c2csc3ccccc23)cc1Cl
InChIInChI=1S/C19H17ClN2O3S/c1-11-6-7-12(8-15(11)20)22-19(25)18(24)21-9-16(23)14-10-26-17-5-3-2-4-13(14)17/h2-8,10,16,23H,9H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyMWDYLBOTIBVKKO-MRXNPFEDSA-N
MW388.88 g/mol
LogP3.65
Rot. Bonds4

About N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide (PubChem CID 100726740) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide
PubChem CID100726740
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](O)c2csc3ccccc23)cc1Cl
InChIInChI=1S/C19H17ClN2O3S/c1-11-6-7-12(8-15(11)20)22-19(25)18(24)21-9-16(23)14-10-26-17-5-3-2-4-13(14)17/h2-8,10,16,23H,9H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyMWDYLBOTIBVKKO-MRXNPFEDSA-N
XLogP3.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.65
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-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-methylphenyl)oxamide
CID 121179601
N'-(4-acetamidophenyl)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]oxamide
CID 121179642
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]oxamide
CID 96530973
N'-(3-chloro-4-methylphenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]oxamide
CID 110893757
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 91630922
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N'-(3-chloro-4-methylphenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7585408
1-benzothiophen-3-yl-(3-chloro-4-methylphenyl)methanol
CID 63194986
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
CID 121179411
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(3-chlorophenyl)propanamide
CID 121179489
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide (CID 100726740) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@@H](O)c2csc3ccccc23)cc1Cl.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is MWDYLBOTIBVKKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-11-6-7-12(8-15(11)20)22-19(25)18(24)21-9-16(23)14-10-26-17-5-3-2-4-13(14)17/h2-8,10,16,23H,9H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide?
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 388.88 g/mol, XLogP of 3.65, 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-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 100726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).