N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H15Cl2N3O2S — CID 95045611

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(12-6-4-11(19)8-14(12)20)23(2)17(25)10-3-5-13-15(7-10)21-18(26)22-16(13)24/h3-9H,1-2H3,(H2,21,22,24,26)/t9-/m0/s1
InChIKeyXQBBJBYAHJTVCT-VIFPVBQESA-N
MW408.31 g/mol
LogP4.73
Rot. Bonds3

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95045611) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95045611
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(12-6-4-11(19)8-14(12)20)23(2)17(25)10-3-5-13-15(7-10)21-18(26)22-16(13)24/h3-9H,1-2H3,(H2,21,22,24,26)/t9-/m0/s1
InChIKeyXQBBJBYAHJTVCT-VIFPVBQESA-N
XLogP4.73
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 95150502
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CID 52536131
N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95263497
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CID 37494055
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134003965
N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95979305
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CID 51117205
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CID 38550234
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N,6-dimethylpyridine-3-carboxamide
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N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55609242
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95045611) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XQBBJBYAHJTVCT-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-9(12-6-4-11(19)8-14(12)20)23(2)17(25)10-3-5-13-15(7-10)21-18(26)22-16(13)24/h3-9H,1-2H3,(H2,21,22,24,26)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 408.31 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95045611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).