4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid

C14H15N3O4S — CID 7137840

IUPAC4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
SMILESCN(c1ncnc2cc(C(=O)O)ccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N3O4S/c1-17(10-4-5-22(20,21)7-10)13-11-3-2-9(14(18)19)6-12(11)15-8-16-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyDYIOVBBKKGKDRD-JTQLQIEISA-N
MW321.36 g/mol
LogP0.95
Rot. Bonds3

About 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid

4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid (PubChem CID 7137840) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
PubChem CID7137840
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
SMILESCN(c1ncnc2cc(C(=O)O)ccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N3O4S/c1-17(10-4-5-22(20,21)7-10)13-11-3-2-9(14(18)19)6-12(11)15-8-16-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyDYIOVBBKKGKDRD-JTQLQIEISA-N
XLogP0.95
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate
CID 166207570
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
N-[(3R)-1,1-dioxothiolan-3-yl]-7-methoxy-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 7749314
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
4-[methyl-[2-(methylamino)-2-oxoethyl]amino]quinazoline-7-carboxylic acid
CID 63263648
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169034
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
4-[2-ethoxyethyl(methyl)amino]quinazoline-7-carboxylic acid
CID 81055547

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid (CID 7137840) is 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid is CN(c1ncnc2cc(C(=O)O)ccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid?
The InChIKey is DYIOVBBKKGKDRD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-17(10-4-5-22(20,21)7-10)13-11-3-2-9(14(18)19)6-12(11)15-8-16-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid?
4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 7137840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).