N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C23H20ClN3O2S2 — CID 3501900

IUPACN-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H20ClN3O2S2/c1-15-6-8-16(9-7-15)13-27-22(29)21-19(10-11-30-21)26-23(27)31-14-20(28)25-12-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyZJAFTLXVKJHYPV-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.88
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3501900) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID3501900
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H20ClN3O2S2/c1-15-6-8-16(9-7-15)13-27-22(29)21-19(10-11-30-21)26-23(27)31-14-20(28)25-12-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyZJAFTLXVKJHYPV-UHFFFAOYSA-N
XLogP4.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 3501900) is N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(Cn2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZJAFTLXVKJHYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-15-6-8-16(9-7-15)13-27-22(29)21-19(10-11-30-21)26-23(27)31-14-20(28)25-12-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 470.02 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3501900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).