N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide

C22H18FN3O2S2 — CID 4124962

IUPACN-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O2S2/c1-25(13-15-5-3-2-4-6-15)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)17-9-7-16(23)8-10-17/h2-12H,13-14H2,1H3
InChIKeyQQSQHBHLPJQRCX-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.34
Rot. Bonds6

About N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide

N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 4124962) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
PubChem CID4124962
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC NameN-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O2S2/c1-25(13-15-5-3-2-4-6-15)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)17-9-7-16(23)8-10-17/h2-12H,13-14H2,1H3
InChIKeyQQSQHBHLPJQRCX-UHFFFAOYSA-N
XLogP4.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
2-(2-Hydroxyethylsulfanyl)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 5295978
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
2-((3-(2-chlorobenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 15988372
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide (CID 4124962) is N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is QQSQHBHLPJQRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-25(13-15-5-3-2-4-6-15)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)17-9-7-16(23)8-10-17/h2-12H,13-14H2,1H3.
What are the key properties of N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 439.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 4124962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).