2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

C21H14ClFN4O5S — CID 4818950

IUPAC2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C21H14ClFN4O5S/c22-12-3-5-15-17(8-12)25-21(26(20(15)29)10-14-2-1-7-32-14)33-11-19(28)24-18-9-13(27(30)31)4-6-16(18)23/h1-9H,10-11H2,(H,24,28)
InChIKeyQYOMFRGALOFIBT-UHFFFAOYSA-N
MW488.88 g/mol
LogP4.47
Rot. Bonds7

About 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 4818950) has the molecular formula C21H14ClFN4O5S and a molecular weight of 488.88 g/mol. Its IUPAC name is 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID4818950
Molecular FormulaC21H14ClFN4O5S
Molecular Weight488.88 g/mol
Exact Mass488.04
IUPAC Name2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C21H14ClFN4O5S/c22-12-3-5-15-17(8-12)25-21(26(20(15)29)10-14-2-1-7-32-14)33-11-19(28)24-18-9-13(27(30)31)4-6-16(18)23/h1-9H,10-11H2,(H,24,28)
InChIKeyQYOMFRGALOFIBT-UHFFFAOYSA-N
XLogP4.47
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide with MolForge

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Related Compounds

7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
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-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490304
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
N-(3,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490289
N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 40928061
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6223631
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 31845799
N-(2-chloro-4-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18283079

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (CID 4818950) is 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is QYOMFRGALOFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O5S/c22-12-3-5-15-17(8-12)25-21(26(20(15)29)10-14-2-1-7-32-14)33-11-19(28)24-18-9-13(27(30)31)4-6-16(18)23/h1-9H,10-11H2,(H,24,28).
What are the key properties of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 488.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 4818950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).