formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide

C20H21NO3S — CID 46883945

IUPACformic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1.O=CO
InChIInChI=1S/C19H19NOS.CH2O2/c1-2-16(12-14-8-4-3-5-9-14)20-19(21)18-13-15-10-6-7-11-17(15)22-18;2-1-3/h3-11,13,16H,2,12H2,1H3,(H,20,21);1H,(H,2,3)/t16-;/m0./s1
InChIKeySXNYDVJMOUNQCX-NTISSMGPSA-N
MW355.46 g/mol
LogP4.35
Rot. Bonds5

About formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide

formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 46883945) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID46883945
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameformic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1.O=CO
InChIInChI=1S/C19H19NOS.CH2O2/c1-2-16(12-14-8-4-3-5-9-14)20-19(21)18-13-15-10-6-7-11-17(15)22-18;2-1-3/h3-11,13,16H,2,12H2,1H3,(H,20,21);1H,(H,2,3)/t16-;/m0./s1
InChIKeySXNYDVJMOUNQCX-NTISSMGPSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide (CID 46883945) is formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide is CC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1.O=CO.
What is the InChIKey of formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SXNYDVJMOUNQCX-NTISSMGPSA-N. The full InChI is InChI=1S/C19H19NOS.CH2O2/c1-2-16(12-14-8-4-3-5-9-14)20-19(21)18-13-15-10-6-7-11-17(15)22-18;2-1-3/h3-11,13,16H,2,12H2,1H3,(H,20,21);1H,(H,2,3)/t16-;/m0./s1.
What are the key properties of formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46883945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).