N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide

C16H15N3O2S2 — CID 52536131

IUPACN-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C16H15N3O2S2/c1-9(13-4-3-7-23-13)19(2)15(21)10-5-6-11-12(8-10)17-16(22)18-14(11)20/h3-9H,1-2H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyBJHQSJKKMKBSBU-VIFPVBQESA-N
MW345.45 g/mol
LogP3.48
Rot. Bonds3

About N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide

N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide (PubChem CID 52536131) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
PubChem CID52536131
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C16H15N3O2S2/c1-9(13-4-3-7-23-13)19(2)15(21)10-5-6-11-12(8-10)17-16(22)18-14(11)20/h3-9H,1-2H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyBJHQSJKKMKBSBU-VIFPVBQESA-N
XLogP3.48
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95263497
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95045611
3-bromo-4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 113329880
N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide
CID 31620123
N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95979305
N-methyl-4-sulfanyl-N-(1-thiophen-2-ylethyl)benzamide
CID 107025969
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134003965
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51128284
N-methyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 97021387
2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
CID 95045596
N,5-dimethyl-N-(1-thiophen-2-ylethyl)-1H-pyrazole-3-carboxamide
CID 87021283

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide (CID 52536131) is N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide is C[C@@H](c1cccs1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide?
The InChIKey is BJHQSJKKMKBSBU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-9(13-4-3-7-23-13)19(2)15(21)10-5-6-11-12(8-10)17-16(22)18-14(11)20/h3-9H,1-2H3,(H2,17,18,20,22)/t9-/m0/s1.
What are the key properties of N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide?
N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 52536131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).