N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H18ClN3O4S — CID 4194139

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1
InChIInChI=1S/C24H18ClN3O4S/c25-18-4-2-1-3-16(18)12-28-23(30)17-7-6-15(10-19(17)27-24(28)33)22(29)26-11-14-5-8-20-21(9-14)32-13-31-20/h1-10H,11-13H2,(H,26,29)(H,27,33)
InChIKeyOCCQEJTXPZMRHV-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.42
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4194139) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4194139
Molecular FormulaC24H18ClN3O4S
Molecular Weight479.95 g/mol
Exact Mass479.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1
InChIInChI=1S/C24H18ClN3O4S/c25-18-4-2-1-3-16(18)12-28-23(30)17-7-6-15(10-19(17)27-24(28)33)22(29)26-11-14-5-8-20-21(9-14)32-13-31-20/h1-10H,11-13H2,(H,26,29)(H,27,33)
InChIKeyOCCQEJTXPZMRHV-UHFFFAOYSA-N
XLogP4.42
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.42
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-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23908588
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
CID 18681073
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
CID 91514837

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4194139) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OCCQEJTXPZMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c25-18-4-2-1-3-16(18)12-28-23(30)17-7-6-15(10-19(17)27-24(28)33)22(29)26-11-14-5-8-20-21(9-14)32-13-31-20/h1-10H,11-13H2,(H,26,29)(H,27,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 479.95 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4194139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).