5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide

C24H29ClF2N4O5S — CID 90931631

About 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90931631) has the molecular formula C24H29ClF2N4O5S and a molecular weight of 559.04 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90931631
• Molecular Formula: C24H29ClF2N4O5S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.15
• IUPAC Name: 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1
• InChI: InChI=1S/C24H29ClF2N4O5S/c1-24(2,3)13-29-15(11-28-22(34)18-6-7-19(25)37-18)21(33)30-14-4-5-16(17(10-14)36-23(26)27)31-8-9-35-12-20(31)32/h4-7,10,15,23,29H,8-9,11-13H2,1-3H3,(H,28,34)(H,30,33)/t15-/m1/s1
• InChIKey: GXVSJTVBWFLNTK-OAHLLOKOSA-N
• XLogP: 3.74
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 90931631) is 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide is CC(C)(C)CN[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1.

What is the InChIKey of 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is GXVSJTVBWFLNTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29ClF2N4O5S/c1-24(2,3)13-29-15(11-28-22(34)18-6-7-19(25)37-18)21(33)30-14-4-5-16(17(10-14)36-23(26)27)31-8-9-35-12-20(31)32/h4-7,10,15,23,29H,8-9,11-13H2,1-3H3,(H,28,34)(H,30,33)/t15-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 559.04 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90931631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).