2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

C19H16BrFN4O4S — CID 31845799

IUPAC2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrFN4O4S/c1-2-7-24-18(27)13-8-11(20)3-6-15(13)23-19(24)30-10-17(26)22-16-9-12(25(28)29)4-5-14(16)21/h3-6,8-9H,2,7,10H2,1H3,(H,22,26)
InChIKeyRHAHRXFMUPMTMN-UHFFFAOYSA-N
MW495.33 g/mol
LogP4.35
Rot. Bonds7

About 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 31845799) has the molecular formula C19H16BrFN4O4S and a molecular weight of 495.33 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID31845799
Molecular FormulaC19H16BrFN4O4S
Molecular Weight495.33 g/mol
Exact Mass494.01
IUPAC Name2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrFN4O4S/c1-2-7-24-18(27)13-8-11(20)3-6-15(13)23-19(24)30-10-17(26)22-16-9-12(25(28)29)4-5-14(16)21/h3-6,8-9H,2,7,10H2,1H3,(H,22,26)
InChIKeyRHAHRXFMUPMTMN-UHFFFAOYSA-N
XLogP4.35
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 40782023
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681923
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
CID 2499094
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (CID 31845799) is 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is CCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is RHAHRXFMUPMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O4S/c1-2-7-24-18(27)13-8-11(20)3-6-15(13)23-19(24)30-10-17(26)22-16-9-12(25(28)29)4-5-14(16)21/h3-6,8-9H,2,7,10H2,1H3,(H,22,26).
What are the key properties of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 495.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 31845799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).