5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide

C22H24ClF2N5O6S — CID 90947174

About 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90947174) has the molecular formula C22H24ClF2N5O6S and a molecular weight of 559.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90947174
• Molecular Formula: C22H24ClF2N5O6S
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.11
• IUPAC Name: 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCNC(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1
• InChI: InChI=1S/C22H24ClF2N5O6S/c1-2-26-22(34)29-13(10-27-20(33)16-5-6-17(23)37-16)19(32)28-12-3-4-14(15(9-12)36-21(24)25)30-7-8-35-11-18(30)31/h3-6,9,13,21H,2,7-8,10-11H2,1H3,(H,27,33)(H,28,32)(H2,26,29,34)/t13-/m0/s1
• InChIKey: WUEHEOACNNZPTI-ZDUSSCGKSA-N
• XLogP: 2.42
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 90947174) is 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide is CCNC(=O)N[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-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is WUEHEOACNNZPTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClF2N5O6S/c1-2-26-22(34)29-13(10-27-20(33)16-5-6-17(23)37-16)19(32)28-12-3-4-14(15(9-12)36-21(24)25)30-7-8-35-11-18(30)31/h3-6,9,13,21H,2,7-8,10-11H2,1H3,(H,27,33)(H,28,32)(H2,26,29,34)/t13-/m0/s1.

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

5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 559.98 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90947174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).