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

C20H19FN2O3S — CID 99980636

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@](C)(O)c2cc3ccccc3s2)cc1F
InChIInChI=1S/C20H19FN2O3S/c1-12-7-8-14(10-15(12)21)23-19(25)18(24)22-11-20(2,26)17-9-13-5-3-4-6-16(13)27-17/h3-10,26H,11H2,1-2H3,(H,22,24)(H,23,25)/t20-/m0/s1
InChIKeyXYIUPRGOGPRVKK-FQEVSTJZSA-N
MW386.45 g/mol
LogP3.31
Rot. Bonds4

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

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide (PubChem CID 99980636) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide
PubChem CID99980636
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@](C)(O)c2cc3ccccc3s2)cc1F
InChIInChI=1S/C20H19FN2O3S/c1-12-7-8-14(10-15(12)21)23-19(25)18(24)22-11-20(2,26)17-9-13-5-3-4-6-16(13)27-17/h3-10,26H,11H2,1-2H3,(H,22,24)(H,23,25)/t20-/m0/s1
InChIKeyXYIUPRGOGPRVKK-FQEVSTJZSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide (CID 99980636) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@](C)(O)c2cc3ccccc3s2)cc1F.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The InChIKey is XYIUPRGOGPRVKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-12-7-8-14(10-15(12)21)23-19(25)18(24)22-11-20(2,26)17-9-13-5-3-4-6-16(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-fluoro-4-methylphenyl)oxamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-fluoro-4-methylphenyl)oxamide has a molecular weight of 386.45 g/mol, XLogP of 3.31, 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-fluoro-4-methylphenyl)oxamide is sourced from PubChem (CID 99980636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).