5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C25H29ClF2N4O4S — CID 90726564

About 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90726564) has the molecular formula C25H29ClF2N4O4S and a molecular weight of 555.05 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90726564
• Molecular Formula: C25H29ClF2N4O4S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)CC1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C25H29ClF2N4O4S/c26-21-9-8-20(37-21)25(35)29-12-19(31(14-22(27)28)13-16-2-1-3-16)24(34)30-17-4-6-18(7-5-17)32-10-11-36-15-23(32)33/h4-9,16,19,22H,1-3,10-15H2,(H,29,35)(H,30,34)/t19-/m1/s1
• InChIKey: OWIOXWJASCZMGC-LJQANCHMSA-N
• XLogP: 3.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 90726564) is 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)CC1CCC1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is OWIOXWJASCZMGC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4S/c26-21-9-8-20(37-21)25(35)29-12-19(31(14-22(27)28)13-16-2-1-3-16)24(34)30-17-4-6-18(7-5-17)32-10-11-36-15-23(32)33/h4-9,16,19,22H,1-3,10-15H2,(H,29,35)(H,30,34)/t19-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 555.05 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).