2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C22H21N3O3S2 — CID 1292507

IUPAC2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-8-16(9-7-13)25-21(27)19-14(2)15(3)30-20(19)24-22(25)29-12-18(26)23-11-17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyBGIRMRDFMSJDLK-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.37
Rot. Bonds6

About 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1292507) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1292507
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-8-16(9-7-13)25-21(27)19-14(2)15(3)30-20(19)24-22(25)29-12-18(26)23-11-17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyBGIRMRDFMSJDLK-UHFFFAOYSA-N
XLogP4.37
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1292507) is 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is BGIRMRDFMSJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-13-6-8-16(9-7-13)25-21(27)19-14(2)15(3)30-20(19)24-22(25)29-12-18(26)23-11-17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H,23,26).
What are the key properties of 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1292507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).