2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C23H21N5O4S2 — CID 29197762

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C23H21N5O4S2/c1-2-3-11-27-21(30)17-9-4-5-10-18(17)25-23(27)34-14-20(29)26-22-24-19(13-33-22)15-7-6-8-16(12-15)28(31)32/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,26,29)
InChIKeyWSOHDWTZKWQKPQ-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.96
Rot. Bonds9

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 29197762) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID29197762
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C23H21N5O4S2/c1-2-3-11-27-21(30)17-9-4-5-10-18(17)25-23(27)34-14-20(29)26-22-24-19(13-33-22)15-7-6-8-16(12-15)28(31)32/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,26,29)
InChIKeyWSOHDWTZKWQKPQ-UHFFFAOYSA-N
XLogP4.96
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144267
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 31662231
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033
methyl 2-[2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 24668387
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 2084433

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 29197762) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is CCCCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is WSOHDWTZKWQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-2-3-11-27-21(30)17-9-4-5-10-18(17)25-23(27)34-14-20(29)26-22-24-19(13-33-22)15-7-6-8-16(12-15)28(31)32/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,26,29).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 495.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 29197762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).