N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide

C16H18N2O4S — CID 97314912

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc2ccccc12
InChIInChI=1S/C16H18N2O4S/c1-18(12-7-8-23(20,21)10-12)16(19)14-9-11-5-3-4-6-13(11)15(17-14)22-2/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyNSHKHOPQOWREAR-LBPRGKRZSA-N
MW334.40 g/mol
LogP1.50
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide (PubChem CID 97314912) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
PubChem CID97314912
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc2ccccc12
InChIInChI=1S/C16H18N2O4S/c1-18(12-7-8-23(20,21)10-12)16(19)14-9-11-5-3-4-6-13(11)15(17-14)22-2/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyNSHKHOPQOWREAR-LBPRGKRZSA-N
XLogP1.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
CID 52513145
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446
N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109331475
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(N-methylanilino)pyrazine-2-carboxamide
CID 109285341

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide (CID 97314912) is N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide is COc1nc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc2ccccc12.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide?
The InChIKey is NSHKHOPQOWREAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-18(12-7-8-23(20,21)10-12)16(19)14-9-11-5-3-4-6-13(11)15(17-14)22-2/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 97314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).