N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C26H18FN3O4S — CID 16532498

IUPACN-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C26H18FN3O4S/c1-15(31)28-17-10-11-18-16(12-24(32)34-23(18)13-17)14-35-26-29-21-8-4-2-6-19(21)25(33)30(26)22-9-5-3-7-20(22)27/h2-13H,14H2,1H3,(H,28,31)
InChIKeyUEWAIJYFGHRSMZ-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.88
Rot. Bonds5

About N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16532498) has the molecular formula C26H18FN3O4S and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID16532498
Molecular FormulaC26H18FN3O4S
Molecular Weight487.51 g/mol
Exact Mass487.10
IUPAC NameN-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C26H18FN3O4S/c1-15(31)28-17-10-11-18-16(12-24(32)34-23(18)13-17)14-35-26-29-21-8-4-2-6-19(21)25(33)30(26)22-9-5-3-7-20(22)27/h2-13H,14H2,1H3,(H,28,31)
InChIKeyUEWAIJYFGHRSMZ-UHFFFAOYSA-N
XLogP4.88
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3966671
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
N-[2-oxo-4-[(4-oxoquinazolin-3-yl)methyl]chromen-7-yl]acetamide
CID 51195257
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016
3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 42902759
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16532498) is N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is UEWAIJYFGHRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4S/c1-15(31)28-17-10-11-18-16(12-24(32)34-23(18)13-17)14-35-26-29-21-8-4-2-6-19(21)25(33)30(26)22-9-5-3-7-20(22)27/h2-13H,14H2,1H3,(H,28,31).
What are the key properties of N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 487.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16532498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).