5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one

C21H19ClF2N4O2S — CID 137123743

IUPAC5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1csc(CN2CCOCC2)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C21H19ClF2N4O2S/c22-14-9-26-21(29)17(19(14)27-20-15(23)2-1-3-16(20)24)18(25)12-8-13(31-11-12)10-28-4-6-30-7-5-28/h1-3,8-9,11,25H,4-7,10H2,(H2,26,27,29)/b25-18+
InChIKeyPQHVSSDUFQWTCT-XIEYBQDHSA-N
MW464.93 g/mol
LogP4.36
Rot. Bonds6

About 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one

5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one (PubChem CID 137123743) has the molecular formula C21H19ClF2N4O2S and a molecular weight of 464.93 g/mol. Its IUPAC name is 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one
PubChem CID137123743
Molecular FormulaC21H19ClF2N4O2S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1csc(CN2CCOCC2)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C21H19ClF2N4O2S/c22-14-9-26-21(29)17(19(14)27-20-15(23)2-1-3-16(20)24)18(25)12-8-13(31-11-12)10-28-4-6-30-7-5-28/h1-3,8-9,11,25H,4-7,10H2,(H2,26,27,29)/b25-18+
InChIKeyPQHVSSDUFQWTCT-XIEYBQDHSA-N
XLogP4.36
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one?
The IUPAC name of 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one (CID 137123743) is 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one?
The canonical SMILES for 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one is [H]/N=C(\c1csc(CN2CCOCC2)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one?
The InChIKey is PQHVSSDUFQWTCT-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2S/c22-14-9-26-21(29)17(19(14)27-20-15(23)2-1-3-16(20)24)18(25)12-8-13(31-11-12)10-28-4-6-30-7-5-28/h1-3,8-9,11,25H,4-7,10H2,(H2,26,27,29)/b25-18+.
What are the key properties of 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one?
5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one has a molecular weight of 464.93 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,6-difluoroanilino)-3-[5-(morpholin-4-ylmethyl)thiophene-3-carboximidoyl]-1H-pyridin-2-one is sourced from PubChem (CID 137123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).