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

C18H16ClN3O2S — CID 27534704

IUPACN-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-17(24)13-8-7-11(9-15(13)21-18(22)25)16(23)20-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H,20,23)(H,21,25)
InChIKeyHLBLEFQALRRFEO-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.66
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27534704) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27534704
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-17(24)13-8-7-11(9-15(13)21-18(22)25)16(23)20-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H,20,23)(H,21,25)
InChIKeyHLBLEFQALRRFEO-UHFFFAOYSA-N
XLogP3.66
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24611743
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27884069
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27534704) is N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3Cl)ccc2c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is HLBLEFQALRRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-2-22-17(24)13-8-7-11(9-15(13)21-18(22)25)16(23)20-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H,20,23)(H,21,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 373.87 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).