3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C17H13N2O5S- — CID 3441245

IUPAC3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1OC
InChIInChI=1S/C17H14N2O5S/c1-23-13-6-4-10(8-14(13)24-2)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22)/p-1
InChIKeyQTVSBUSXKZXSTG-UHFFFAOYSA-M
MW357.37 g/mol
LogP1.43
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 3441245) has the molecular formula C17H13N2O5S- and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID3441245
Molecular FormulaC17H13N2O5S-
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1OC
InChIInChI=1S/C17H14N2O5S/c1-23-13-6-4-10(8-14(13)24-2)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22)/p-1
InChIKeyQTVSBUSXKZXSTG-UHFFFAOYSA-M
XLogP1.43
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279776
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3439773
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
methyl 3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 23996894
methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 5204042
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289075
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 3441245) is 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is QTVSBUSXKZXSTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O5S/c1-23-13-6-4-10(8-14(13)24-2)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22)/p-1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 3441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).