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

C23H23N3O2S — CID 155560303

IUPAC(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@H]1c1cccs1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-26-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(26)28)22(27)25-16-7-5-11-24-13-16/h3-13,15,20-21H,14H2,1-2H3,(H,25,27)/t20-,21+/m0/s1
InChIKeyNZCSCNOUWHUDLO-LEWJYISDSA-N
MW405.52 g/mol
LogP4.72
Rot. Bonds5

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

(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155560303) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155560303
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@H]1c1cccs1
InChIInChI=1S/C23H23N3O2S/c1-15(2)14-26-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(26)28)22(27)25-16-7-5-11-24-13-16/h3-13,15,20-21H,14H2,1-2H3,(H,25,27)/t20-,21+/m0/s1
InChIKeyNZCSCNOUWHUDLO-LEWJYISDSA-N
XLogP4.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155560303) is (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NZCSCNOUWHUDLO-LEWJYISDSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15(2)14-26-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(26)28)22(27)25-16-7-5-11-24-13-16/h3-13,15,20-21H,14H2,1-2H3,(H,25,27)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155560303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).