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

C28H37ClF2N4O5S — CID 91272724

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

5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-[2,2-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91272724) has the molecular formula C28H37ClF2N4O5S and a molecular weight of 615.14 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-[2,2-dimethylpropyl(2-methylpropyl)amino]-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-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91272724
• Molecular Formula: C28H37ClF2N4O5S
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.21
• IUPAC Name: 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-[2,2-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)CN(CC(C)(C)C)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1
• InChI: InChI=1S/C28H37ClF2N4O5S/c1-17(2)14-34(16-28(3,4)5)20(13-32-26(38)22-8-9-23(29)41-22)25(37)33-18-6-7-19(21(12-18)40-27(30)31)35-10-11-39-15-24(35)36/h6-9,12,17,20,27H,10-11,13-16H2,1-5H3,(H,32,38)(H,33,37)/t20-/m1/s1
• InChIKey: YOPOZJWQEBCJAG-HXUWFJFHSA-N
• XLogP: 5.11
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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-dimethylpropyl(2-methylpropyl)amino]-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-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (CID 91272724) is 5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-[2,2-dimethylpropyl(2-methylpropyl)amino]-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-dimethylpropyl(2-methylpropyl)amino]-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-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)CN(CC(C)(C)C)[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-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is YOPOZJWQEBCJAG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37ClF2N4O5S/c1-17(2)14-34(16-28(3,4)5)20(13-32-26(38)22-8-9-23(29)41-22)25(37)33-18-6-7-19(21(12-18)40-27(30)31)35-10-11-39-15-24(35)36/h6-9,12,17,20,27H,10-11,13-16H2,1-5H3,(H,32,38)(H,33,37)/t20-/m1/s1.

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

5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-[2,2-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 615.14 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 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-dimethylpropyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91272724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).