2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C21H15F2N3O2S2 — CID 3931930

IUPAC2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCc1cccs1
InChIInChI=1S/C21H15F2N3O2S2/c22-13-7-8-18(16(23)10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27)
InChIKeyKZMYPCDCIKLGGH-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds6

About 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3931930) has the molecular formula C21H15F2N3O2S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3931930
Molecular FormulaC21H15F2N3O2S2
Molecular Weight443.50 g/mol
Exact Mass443.06
IUPAC Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCc1cccs1
InChIInChI=1S/C21H15F2N3O2S2/c22-13-7-8-18(16(23)10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27)
InChIKeyKZMYPCDCIKLGGH-UHFFFAOYSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2352794
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16532132
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3612919
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16532141
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 23935266
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41242161
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
N-(2,4-difluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925665

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 3931930) is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCc1cccs1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KZMYPCDCIKLGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S2/c22-13-7-8-18(16(23)10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-10H,11-12H2,(H,24,27).
What are the key properties of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 443.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3931930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).