4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide

C20H22N2O3S — CID 51128424

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O3S/c23-20(21-18-10-12-26(24,25)14-18)16-5-7-19(8-6-16)22-11-9-15-3-1-2-4-17(15)13-22/h1-8,18H,9-14H2,(H,21,23)
InChIKeyBQRPTROFAPRSMT-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.17
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 51128424) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID51128424
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O3S/c23-20(21-18-10-12-26(24,25)14-18)16-5-7-19(8-6-16)22-11-9-15-3-1-2-4-17(15)13-22/h1-8,18H,9-14H2,(H,21,23)
InChIKeyBQRPTROFAPRSMT-UHFFFAOYSA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 52517068
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-4-morpholin-4-ylbenzamide
CID 129357828
5-(2,3-dihydroindole-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109106502
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide (CID 51128424) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is BQRPTROFAPRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20(21-18-10-12-26(24,25)14-18)16-5-7-19(8-6-16)22-11-9-15-3-1-2-4-17(15)13-22/h1-8,18H,9-14H2,(H,21,23).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 370.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 51128424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).