2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H15ClN4O3S2 — CID 2155434

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1
InChIInChI=1S/C18H15ClN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24)
InChIKeyYPMZEJOVTCSYIX-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.56
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2155434) has the molecular formula C18H15ClN4O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2155434
Molecular FormulaC18H15ClN4O3S2
Molecular Weight434.93 g/mol
Exact Mass434.03
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1
InChIInChI=1S/C18H15ClN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24)
InChIKeyYPMZEJOVTCSYIX-UHFFFAOYSA-N
XLogP3.56
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2155434) is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is YPMZEJOVTCSYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 434.93 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2155434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).