ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H27N3O5S3 — CID 3862510

About ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3862510) has the molecular formula C30H27N3O5S3 and a molecular weight of 605.76 g/mol. Its IUPAC name is ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3862510
• Molecular Formula: C30H27N3O5S3
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.11
• IUPAC Name: ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C30H27N3O5S3/c1-2-37-29(36)25-19-11-6-7-13-22(19)41-27(25)31-23(34)14-16-39-30-32-26-24(20(17-40-26)21-12-8-15-38-21)28(35)33(30)18-9-4-3-5-10-18/h3-5,8-10,12,15,17H,2,6-7,11,13-14,16H2,1H3,(H,31,34)
• InChIKey: OHEJVEHEKMEEDV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3862510) is ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OHEJVEHEKMEEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S3/c1-2-37-29(36)25-19-11-6-7-13-22(19)41-27(25)31-23(34)14-16-39-30-32-26-24(20(17-40-26)21-12-8-15-38-21)28(35)33(30)18-9-4-3-5-10-18/h3-5,8-10,12,15,17H,2,6-7,11,13-14,16H2,1H3,(H,31,34).

What are the key properties of ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3862510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).