ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C30H27N3O5S3 — CID 3487813

About ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 3487813) has the molecular formula C30H27N3O5S3 and a molecular weight of 605.76 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 3487813
• Molecular Formula: C30H27N3O5S3
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.11
• IUPAC Name: ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
• InChI: InChI=1S/C30H27N3O5S3/c1-3-37-29(36)25-20(21-14-13-17(2)38-21)15-39-26(25)31-23(34)16-40-30-32-27-24(19-11-7-8-12-22(19)41-27)28(35)33(30)18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3,(H,31,34)
• InChIKey: XCYZZVFNTAAYIZ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 3487813) is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.

What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is XCYZZVFNTAAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S3/c1-3-37-29(36)25-20(21-14-13-17(2)38-21)15-39-26(25)31-23(34)16-40-30-32-27-24(19-11-7-8-12-22(19)41-27)28(35)33(30)18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3,(H,31,34).

What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3487813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).