N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H20ClN3O4S — CID 4050229

IUPACN-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-28-18-7-5-13(10-16(18)22)23-19(26)12-4-6-15-17(9-12)24-21(30)25(20(15)27)11-14-3-2-8-29-14/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,26)(H,24,30)
InChIKeyATEWMRCMWKQFKU-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.15
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4050229) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4050229
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-28-18-7-5-13(10-16(18)22)23-19(26)12-4-6-15-17(9-12)24-21(30)25(20(15)27)11-14-3-2-8-29-14/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,26)(H,24,30)
InChIKeyATEWMRCMWKQFKU-UHFFFAOYSA-N
XLogP4.15
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245438

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4050229) is N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ATEWMRCMWKQFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-28-18-7-5-13(10-16(18)22)23-19(26)12-4-6-15-17(9-12)24-21(30)25(20(15)27)11-14-3-2-8-29-14/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,26)(H,24,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4050229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).