3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C12H12N2O4S — CID 4641995

IUPAC3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C12H12N2O4S/c1-18-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)19/h2-3,6H,4-5H2,1H3,(H,13,19)(H,16,17)
InChIKeyVKQMTYJOEYKXRW-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.40
Rot. Bonds4

About 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 4641995) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID4641995
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C12H12N2O4S/c1-18-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)19/h2-3,6H,4-5H2,1H3,(H,13,19)(H,16,17)
InChIKeyVKQMTYJOEYKXRW-UHFFFAOYSA-N
XLogP1.40
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 18592722
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 4609877
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 4641995) is 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is COCCn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is VKQMTYJOEYKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-18-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)19/h2-3,6H,4-5H2,1H3,(H,13,19)(H,16,17).
What are the key properties of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 4641995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).