ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate

C38H33N5O4S2 — CID 67040489

About ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate

ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate (PubChem CID 67040489) has the molecular formula C38H33N5O4S2 and a molecular weight of 687.85 g/mol. Its IUPAC name is ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate
• PubChem CID: 67040489
• Molecular Formula: C38H33N5O4S2
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.20
• IUPAC Name: ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1cc(Nc2ncnc3nc(C(C)C)ccc23)c(Sc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)s1
• InChI: InChI=1S/C38H33N5O4S2/c1-4-46-36(44)33-19-32(43-35-29-17-18-31(22(2)3)42-34(29)39-21-40-35)37(49-33)48-24-15-13-23(14-16-24)41-38(45)47-20-30-27-11-7-5-9-25(27)26-10-6-8-12-28(26)30/h5-19,21-22,30H,4,20H2,1-3H3,(H,41,45)(H,39,40,42,43)
• InChIKey: RPFMYZDCOKJHOZ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate (CID 67040489) is ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate is CCOC(=O)c1cc(Nc2ncnc3nc(C(C)C)ccc23)c(Sc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)s1.

What is the InChIKey of ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate?

The InChIKey is RPFMYZDCOKJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O4S2/c1-4-46-36(44)33-19-32(43-35-29-17-18-31(22(2)3)42-34(29)39-21-40-35)37(49-33)48-24-15-13-23(14-16-24)41-38(45)47-20-30-27-11-7-5-9-25(27)26-10-6-8-12-28(26)30/h5-19,21-22,30H,4,20H2,1-3H3,(H,41,45)(H,39,40,42,43).

What are the key properties of ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate?

ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate has a molecular weight of 687.85 g/mol, XLogP of 9.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]sulfanyl-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 67040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).