(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H22N4O2S — CID 155545919

IUPAC(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cncc(C#N)c2)[C@H]1c1cccs1
InChIInChI=1S/C24H22N4O2S/c1-15(2)14-28-22(20-8-5-9-31-20)21(18-6-3-4-7-19(18)24(28)30)23(29)27-17-10-16(11-25)12-26-13-17/h3-10,12-13,15,21-22H,14H2,1-2H3,(H,27,29)/t21-,22+/m0/s1
InChIKeySSZSPMPGIDSIOO-FCHUYYIVSA-N
MW430.53 g/mol
LogP4.59
Rot. Bonds5

About (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155545919) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155545919
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cncc(C#N)c2)[C@H]1c1cccs1
InChIInChI=1S/C24H22N4O2S/c1-15(2)14-28-22(20-8-5-9-31-20)21(18-6-3-4-7-19(18)24(28)30)23(29)27-17-10-16(11-25)12-26-13-17/h3-10,12-13,15,21-22H,14H2,1-2H3,(H,27,29)/t21-,22+/m0/s1
InChIKeySSZSPMPGIDSIOO-FCHUYYIVSA-N
XLogP4.59
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155545919) is (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cncc(C#N)c2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SSZSPMPGIDSIOO-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15(2)14-28-22(20-8-5-9-31-20)21(18-6-3-4-7-19(18)24(28)30)23(29)27-17-10-16(11-25)12-26-13-17/h3-10,12-13,15,21-22H,14H2,1-2H3,(H,27,29)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155545919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).