7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one

C17H10ClN5O4S — CID 133467067

IUPAC7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(Sc2ncc([N+](=O)[O-])cn2)n1Cc1ccco1
InChIInChI=1S/C17H10ClN5O4S/c18-10-3-4-13-14(6-10)21-17(22(15(13)24)9-12-2-1-5-27-12)28-16-19-7-11(8-20-16)23(25)26/h1-8H,9H2
InChIKeyUGQOIXBRSSYMQM-UHFFFAOYSA-N
MW415.82 g/mol
LogP3.54
Rot. Bonds5

About 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one

7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one (PubChem CID 133467067) has the molecular formula C17H10ClN5O4S and a molecular weight of 415.82 g/mol. Its IUPAC name is 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
PubChem CID133467067
Molecular FormulaC17H10ClN5O4S
Molecular Weight415.82 g/mol
Exact Mass415.01
IUPAC Name7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(Sc2ncc([N+](=O)[O-])cn2)n1Cc1ccco1
InChIInChI=1S/C17H10ClN5O4S/c18-10-3-4-13-14(6-10)21-17(22(15(13)24)9-12-2-1-5-27-12)28-16-19-7-11(8-20-16)23(25)26/h1-8H,9H2
InChIKeyUGQOIXBRSSYMQM-UHFFFAOYSA-N
XLogP3.54
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 7906332
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
7-chloro-3-(furan-2-ylmethyl)-2-[(1S)-2-oxocyclopentyl]sulfanylquinazolin-4-one
CID 2680002
7-chloro-3-(furan-2-ylmethyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 2567846
7-chloro-2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 18281936
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526722
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2108704
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(1-phenylethyl)acetamide
CID 46811148
(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6223631

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one?
The IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one (CID 133467067) is 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one is O=c1c2ccc(Cl)cc2nc(Sc2ncc([N+](=O)[O-])cn2)n1Cc1ccco1.
What is the InChIKey of 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one?
The InChIKey is UGQOIXBRSSYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5O4S/c18-10-3-4-13-14(6-10)21-17(22(15(13)24)9-12-2-1-5-27-12)28-16-19-7-11(8-20-16)23(25)26/h1-8H,9H2.
What are the key properties of 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one?
7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one has a molecular weight of 415.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 133467067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).