2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

C23H20ClN3O3S2 — CID 15988344

IUPAC2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-30-17-8-6-15(7-9-17)12-25-20(28)14-32-23-26-19-10-11-31-21(19)22(29)27(23)13-16-4-2-3-5-18(16)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyTUZCWLABMZAJAX-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.58
Rot. Bonds8

About 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 15988344) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID15988344
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-30-17-8-6-15(7-9-17)12-25-20(28)14-32-23-26-19-10-11-31-21(19)22(29)27(23)13-16-4-2-3-5-18(16)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyTUZCWLABMZAJAX-UHFFFAOYSA-N
XLogP4.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 15988344) is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is TUZCWLABMZAJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-30-17-8-6-15(7-9-17)12-25-20(28)14-32-23-26-19-10-11-31-21(19)22(29)27(23)13-16-4-2-3-5-18(16)24/h2-11H,12-14H2,1H3,(H,25,28).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 486.02 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 15988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).