[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate

C20H21N5O4S — CID 158743870

IUPAC[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate
SMILESCc1c(N)cccc1-c1cc2cc(NC(=O)O[C@H]3CCS(=O)(=O)C3)ncc2c(N)n1
InChIInChI=1S/C20H21N5O4S/c1-11-14(3-2-4-16(11)21)17-7-12-8-18(23-9-15(12)19(22)24-17)25-20(26)29-13-5-6-30(27,28)10-13/h2-4,7-9,13H,5-6,10,21H2,1H3,(H2,22,24)(H,23,25,26)/t13-/m0/s1
InChIKeyWNNGNKOPXKQAGY-ZDUSSCGKSA-N
MW427.49 g/mol
LogP2.51
Rot. Bonds3

About [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate

[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate (PubChem CID 158743870) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate
PubChem CID158743870
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate
SMILESCc1c(N)cccc1-c1cc2cc(NC(=O)O[C@H]3CCS(=O)(=O)C3)ncc2c(N)n1
InChIInChI=1S/C20H21N5O4S/c1-11-14(3-2-4-16(11)21)17-7-12-8-18(23-9-15(12)19(22)24-17)25-20(26)29-13-5-6-30(27,28)10-13/h2-4,7-9,13H,5-6,10,21H2,1H3,(H2,22,24)(H,23,25,26)/t13-/m0/s1
InChIKeyWNNGNKOPXKQAGY-ZDUSSCGKSA-N
XLogP2.51
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 142447326
(3-methyloxetan-3-yl) N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate
CID 157241389
[(3R)-2-oxopyrrolidin-3-yl] N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate
CID 135344703
1-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-methylurea
CID 135344907
(1,1-dioxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
CID 146463858
tert-butyl N-[5-[1-amino-6-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]carbamate
CID 139468624
cis-(1S,2S)-N-[8-amino-6-(1-methylindol-7-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 157062355
4-[1-amino-6-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-3-methylbenzamide
CID 139468854
cis-(1R,2S)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 158215119
N-[8-amino-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 135344454
N-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158576696
N-[8-amino-6-(1,5-dimethylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135344388

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate (CID 158743870) is [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate is Cc1c(N)cccc1-c1cc2cc(NC(=O)O[C@H]3CCS(=O)(=O)C3)ncc2c(N)n1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate?
The InChIKey is WNNGNKOPXKQAGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-11-14(3-2-4-16(11)21)17-7-12-8-18(23-9-15(12)19(22)24-17)25-20(26)29-13-5-6-30(27,28)10-13/h2-4,7-9,13H,5-6,10,21H2,1H3,(H2,22,24)(H,23,25,26)/t13-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate?
[(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate has a molecular weight of 427.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 158743870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).