N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide

C17H19N3O5S — CID 52513145

IUPACN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)NCC(=O)N[C@H]2CCS(=O)(=O)C2)cc2ccccc12
InChIInChI=1S/C17H19N3O5S/c1-25-17-13-5-3-2-4-11(13)8-14(20-17)16(22)18-9-15(21)19-12-6-7-26(23,24)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyBOKSKRBCULNPGF-LBPRGKRZSA-N
MW377.42 g/mol
LogP0.28
Rot. Bonds5

About N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide

N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide (PubChem CID 52513145) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
PubChem CID52513145
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)NCC(=O)N[C@H]2CCS(=O)(=O)C2)cc2ccccc12
InChIInChI=1S/C17H19N3O5S/c1-25-17-13-5-3-2-4-11(13)8-14(20-17)16(22)18-9-15(21)19-12-6-7-26(23,24)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyBOKSKRBCULNPGF-LBPRGKRZSA-N
XLogP0.28
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
CID 97314912
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
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3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide
CID 110705072
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-phenylmethoxyacetyl)amino]acetamide
CID 94811329
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 40918158
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide?
The IUPAC name of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide (CID 52513145) is N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide is COc1nc(C(=O)NCC(=O)N[C@H]2CCS(=O)(=O)C2)cc2ccccc12.
What is the InChIKey of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide?
The InChIKey is BOKSKRBCULNPGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-17-13-5-3-2-4-11(13)8-14(20-17)16(22)18-9-15(21)19-12-6-7-26(23,24)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1.
What are the key properties of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide?
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide has a molecular weight of 377.42 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 52513145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).