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

C21H23ClF2N4O4S — CID 91201819

IUPAC5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
InChIInChI=1S/C21H23ClF2N4O4S/c1-2-25-15(10-26-21(31)16-5-6-17(22)33-16)20(30)27-14-4-3-12(9-13(14)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,15,19,25H,2,7-8,10-11H2,1H3,(H,26,31)(H,27,30)/t15-/m0/s1
InChIKeyDTQAHCFBYSUJFP-HNNXBMFYSA-N
MW500.96 g/mol
LogP3.05
Rot. Bonds9

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91201819) has the molecular formula C21H23ClF2N4O4S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID91201819
Molecular FormulaC21H23ClF2N4O4S
Molecular Weight500.96 g/mol
Exact Mass500.11
IUPAC Name5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
InChIInChI=1S/C21H23ClF2N4O4S/c1-2-25-15(10-26-21(31)16-5-6-17(22)33-16)20(30)27-14-4-3-12(9-13(14)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,15,19,25H,2,7-8,10-11H2,1H3,(H,26,31)(H,27,30)/t15-/m0/s1
InChIKeyDTQAHCFBYSUJFP-HNNXBMFYSA-N
XLogP3.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 91201819) is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide is CCN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F.
What is the InChIKey of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is DTQAHCFBYSUJFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O4S/c1-2-25-15(10-26-21(31)16-5-6-17(22)33-16)20(30)27-14-4-3-12(9-13(14)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,15,19,25H,2,7-8,10-11H2,1H3,(H,26,31)(H,27,30)/t15-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91201819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).