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

C31H29N3O5S3 — CID 3830503

About ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-6-methyl-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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3830503) has the molecular formula C31H29N3O5S3 and a molecular weight of 619.79 g/mol. Its IUPAC name is ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-6-methyl-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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3830503
• Molecular Formula: C31H29N3O5S3
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.13
• IUPAC Name: ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C31H29N3O5S3/c1-3-38-30(37)26-20-12-11-18(2)16-23(20)42-28(26)32-24(35)13-15-40-31-33-27-25(21(17-41-27)22-10-7-14-39-22)29(36)34(31)19-8-5-4-6-9-19/h4-10,14,17-18H,3,11-13,15-16H2,1-2H3,(H,32,35)
• InChIKey: HWOFIFIDOUSRTR-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	7.19
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]-6-methyl-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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3830503) is ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-6-methyl-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]-6-methyl-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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)sc2c1CCC(C)C2.

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

The InChIKey is HWOFIFIDOUSRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S3/c1-3-38-30(37)26-20-12-11-18(2)16-23(20)42-28(26)32-24(35)13-15-40-31-33-27-25(21(17-41-27)22-10-7-14-39-22)29(36)34(31)19-8-5-4-6-9-19/h4-10,14,17-18H,3,11-13,15-16H2,1-2H3,(H,32,35).

What are the key properties of ethyl 2-[3-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoylamino]-6-methyl-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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 619.79 g/mol, XLogP of 7.19, 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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3830503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).