2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide

C13H14N4O3S — CID 71159487

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide
SMILESNc1ncc2cccc(C(=O)NC3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C13H14N4O3S/c14-13-15-6-8-2-1-3-10(11(8)17-13)12(18)16-9-4-5-21(19,20)7-9/h1-3,6,9H,4-5,7H2,(H,16,18)(H2,14,15,17)
InChIKeyHWGHRUTUPLBFGI-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.13
Rot. Bonds2

About 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide

2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide (PubChem CID 71159487) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide
PubChem CID71159487
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide
SMILESNc1ncc2cccc(C(=O)NC3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C13H14N4O3S/c14-13-15-6-8-2-1-3-10(11(8)17-13)12(18)16-9-4-5-21(19,20)7-9/h1-3,6,9H,4-5,7H2,(H,16,18)(H2,14,15,17)
InChIKeyHWGHRUTUPLBFGI-UHFFFAOYSA-N
XLogP0.13
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide
CID 112575046

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide (CID 71159487) is 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide is Nc1ncc2cccc(C(=O)NC3CCS(=O)(=O)C3)c2n1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide?
The InChIKey is HWGHRUTUPLBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c14-13-15-6-8-2-1-3-10(11(8)17-13)12(18)16-9-4-5-21(19,20)7-9/h1-3,6,9H,4-5,7H2,(H,16,18)(H2,14,15,17).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide?
2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 71159487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).