N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

C28H23N5O3S2 — CID 42794257

About N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (PubChem CID 42794257) has the molecular formula C28H23N5O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• PubChem CID: 42794257
• Molecular Formula: C28H23N5O3S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• SMILES: Cc1ccccc1-n1c(SCc2ccc(C(=O)N(CCC#N)Cc3cccnc3)o2)nc2sccc2c1=O
• InChI: InChI=1S/C28H23N5O3S2/c1-19-6-2-3-8-23(19)33-26(34)22-11-15-37-25(22)31-28(33)38-18-21-9-10-24(36-21)27(35)32(14-5-12-29)17-20-7-4-13-30-16-20/h2-4,6-11,13,15-16H,5,14,17-18H2,1H3
• InChIKey: SMFZZMAULOAJBI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 105.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The IUPAC name of N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (CID 42794257) is N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The canonical SMILES for N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is Cc1ccccc1-n1c(SCc2ccc(C(=O)N(CCC#N)Cc3cccnc3)o2)nc2sccc2c1=O.

What is the InChIKey of N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The InChIKey is SMFZZMAULOAJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S2/c1-19-6-2-3-8-23(19)33-26(34)22-11-15-37-25(22)31-28(33)38-18-21-9-10-24(36-21)27(35)32(14-5-12-29)17-20-7-4-13-30-16-20/h2-4,6-11,13,15-16H,5,14,17-18H2,1H3.

What are the key properties of N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42794257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).