ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C31H27N3O4S3 — CID 23410373

About ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 23410373) has the molecular formula C31H27N3O4S3 and a molecular weight of 601.78 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 23410373
• Molecular Formula: C31H27N3O4S3
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.12
• IUPAC Name: ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1
• InChI: InChI=1S/C31H27N3O4S3/c1-2-38-30(37)22-15-24(19-9-4-3-5-10-19)41-28(22)32-25(35)17-40-31-33-27(36)26-23(16-39-29(26)34-31)21-13-12-18-8-6-7-11-20(18)14-21/h3-5,9-10,12-16H,2,6-8,11,17H2,1H3,(H,32,35)(H,33,34,36)
• InChIKey: OZLSDHHQDANHEV-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 23410373) is ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1.

What is the InChIKey of ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

The InChIKey is OZLSDHHQDANHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S3/c1-2-38-30(37)22-15-24(19-9-4-3-5-10-19)41-28(22)32-25(35)17-40-31-33-27(36)26-23(16-39-29(26)34-31)21-13-12-18-8-6-7-11-20(18)14-21/h3-5,9-10,12-16H,2,6-8,11,17H2,1H3,(H,32,35)(H,33,34,36).

What are the key properties of ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 601.78 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 23410373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).