(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C26H24N2O5S — CID 30845214

IUPAC(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C(=O)N1CCOCC1
InChIInChI=1S/C26H24N2O5S/c1-16-21(25(30)28-11-13-32-14-12-28)24(34-22(16)17-7-3-2-4-8-17)27-23(29)20-15-18-9-5-6-10-19(18)26(31)33-20/h2-10,20H,11-15H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyXDILDTCSOVPUEC-FQEVSTJZSA-N
MW476.55 g/mol
LogP3.92
Rot. Bonds4

About (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30845214) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID30845214
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C(=O)N1CCOCC1
InChIInChI=1S/C26H24N2O5S/c1-16-21(25(30)28-11-13-32-14-12-28)24(34-22(16)17-7-3-2-4-8-17)27-23(29)20-15-18-9-5-6-10-19(18)26(31)33-20/h2-10,20H,11-15H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyXDILDTCSOVPUEC-FQEVSTJZSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 30845214) is (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C(=O)N1CCOCC1.
What is the InChIKey of (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is XDILDTCSOVPUEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-16-21(25(30)28-11-13-32-14-12-28)24(34-22(16)17-7-3-2-4-8-17)27-23(29)20-15-18-9-5-6-10-19(18)26(31)33-20/h2-10,20H,11-15H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30845214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).