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

C19H18ClN3O2S — CID 134003965

IUPACN-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C19H18ClN3O2S/c1-11(12-4-7-14(20)8-5-12)22(2)17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-11H,1-3H3,(H,21,26)
InChIKeyTUFAYZNXTWNQRX-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.08
Rot. Bonds3

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

N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 134003965) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID134003965
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C19H18ClN3O2S/c1-11(12-4-7-14(20)8-5-12)22(2)17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-11H,1-3H3,(H,21,26)
InChIKeyTUFAYZNXTWNQRX-UHFFFAOYSA-N
XLogP4.08
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98287820
N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 32896216
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95045611
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 33197909
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515371
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzamide
CID 31827609
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 134003965) is N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is TUFAYZNXTWNQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11(12-4-7-14(20)8-5-12)22(2)17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-11H,1-3H3,(H,21,26).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 134003965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).