2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C21H17ClFN3O2S2 — CID 2155438

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2S2/c22-14-3-7-16(8-4-14)26-20(28)19-17(9-10-29-19)25-21(26)30-12-18(27)24-11-13-1-5-15(23)6-2-13/h1-8H,9-12H2,(H,24,27)
InChIKeyCNLBYVLKIITLLB-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.08
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2155438) has the molecular formula C21H17ClFN3O2S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2155438
Molecular FormulaC21H17ClFN3O2S2
Molecular Weight461.97 g/mol
Exact Mass461.04
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2S2/c22-14-3-7-16(8-4-14)26-20(28)19-17(9-10-29-19)25-21(26)30-12-18(27)24-11-13-1-5-15(23)6-2-13/h1-8H,9-12H2,(H,24,27)
InChIKeyCNLBYVLKIITLLB-UHFFFAOYSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 2155438) is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CNLBYVLKIITLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S2/c22-14-3-7-16(8-4-14)26-20(28)19-17(9-10-29-19)25-21(26)30-12-18(27)24-11-13-1-5-15(23)6-2-13/h1-8H,9-12H2,(H,24,27).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).