7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

C20H14ClN3O4S — CID 4818921

IUPAC7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccco1
InChIInChI=1S/C20H14ClN3O4S/c21-14-5-8-17-18(10-14)22-20(23(19(17)25)11-16-2-1-9-28-16)29-12-13-3-6-15(7-4-13)24(26)27/h1-10H,11-12H2
InChIKeyAMNZSYIZICINEE-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.89
Rot. Bonds6

About 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 4818921) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID4818921
Molecular FormulaC20H14ClN3O4S
Molecular Weight427.87 g/mol
Exact Mass427.04
IUPAC Name7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccco1
InChIInChI=1S/C20H14ClN3O4S/c21-14-5-8-17-18(10-14)22-20(23(19(17)25)11-16-2-1-9-28-16)29-12-13-3-6-15(7-4-13)24(26)27/h1-10H,11-12H2
InChIKeyAMNZSYIZICINEE-UHFFFAOYSA-N
XLogP4.89
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.89
H-Bond Donors ≤ 50
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

7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
CID 133467067
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
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-[2-(4-chlorophenyl)ethyl]acetamide
CID 2108704
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6223631
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
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-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
CID 24558182
4-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26962068
7-chloro-3-(furan-2-ylmethyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 2567846

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 4818921) is 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccco1.
What is the InChIKey of 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is AMNZSYIZICINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c21-14-5-8-17-18(10-14)22-20(23(19(17)25)11-16-2-1-9-28-16)29-12-13-3-6-15(7-4-13)24(26)27/h1-10H,11-12H2.
What are the key properties of 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 427.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4818921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).