(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

C18H20N2O2S — CID 95096376

IUPAC(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cccs1
InChIInChI=1S/C18H20N2O2S/c1-12(2)20-16(21)10-13-6-3-4-8-15(13)17(20)18(22)19-11-14-7-5-9-23-14/h3-9,12,17H,10-11H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKeyUWSAXDSFCRIAOW-QGZVFWFLSA-N
MW328.44 g/mol
LogP2.90
Rot. Bonds4

About (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096376) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096376
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cccs1
InChIInChI=1S/C18H20N2O2S/c1-12(2)20-16(21)10-13-6-3-4-8-15(13)17(20)18(22)19-11-14-7-5-9-23-14/h3-9,12,17H,10-11H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKeyUWSAXDSFCRIAOW-QGZVFWFLSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide with MolForge

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147635
(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096301
N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147626
2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838143
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
2-(3-fluorophenyl)-1-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71689628
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682

Frequently Asked Questions

What is the IUPAC name of (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (CID 95096376) is (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is CC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1cccs1.
What is the InChIKey of (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is UWSAXDSFCRIAOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(2)20-16(21)10-13-6-3-4-8-15(13)17(20)18(22)19-11-14-7-5-9-23-14/h3-9,12,17H,10-11H2,1-2H3,(H,19,22)/t17-/m1/s1.
What are the key properties of (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).