(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide

C22H19NO3S — CID 41103870

IUPAC(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H19NO3S/c1-23(13-15-9-10-27-14-15)21(24)17-7-8-19-18(11-17)12-20(26-22(19)25)16-5-3-2-4-6-16/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyLRZWUQZVXWREDX-FQEVSTJZSA-N
MW377.47 g/mol
LogP4.47
Rot. Bonds4

About (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide

(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide (PubChem CID 41103870) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide
PubChem CID41103870
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H19NO3S/c1-23(13-15-9-10-27-14-15)21(24)17-7-8-19-18(11-17)12-20(26-22(19)25)16-5-3-2-4-6-16/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyLRZWUQZVXWREDX-FQEVSTJZSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide (CID 41103870) is (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide is CN(Cc1ccsc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is LRZWUQZVXWREDX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-23(13-15-9-10-27-14-15)21(24)17-7-8-19-18(11-17)12-20(26-22(19)25)16-5-3-2-4-6-16/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-oxo-3-phenyl-N-(thiophen-3-ylmethyl)-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 41103870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).