N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H17N3O3S — CID 27252855

IUPACN-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O3S/c1-21-17(23)13-8-7-11(9-14(13)20-18(21)25)16(22)19-10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,25)
InChIKeySSFNFCRTRLUBMU-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.53
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27252855) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27252855
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O3S/c1-21-17(23)13-8-7-11(9-14(13)20-18(21)25)16(22)19-10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,25)
InChIKeySSFNFCRTRLUBMU-UHFFFAOYSA-N
XLogP2.53
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.53
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

N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56523344
N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24611743
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3242678
N-[(2-methoxyphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 71825192
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27252855) is N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is SSFNFCRTRLUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-21-17(23)13-8-7-11(9-14(13)20-18(21)25)16(22)19-10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27252855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).