N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C23H20F2N2O2S — CID 53158971

IUPACN-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCc3sc(C(=O)NCc4cc(F)cc(F)c4)cc3C2)cc1
InChIInChI=1S/C23H20F2N2O2S/c1-14-2-4-16(5-3-14)23(29)27-7-6-20-17(13-27)10-21(30-20)22(28)26-12-15-8-18(24)11-19(25)9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,26,28)
InChIKeyAEAXLSMVJFEVBT-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.46
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 53158971) has the molecular formula C23H20F2N2O2S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID53158971
Molecular FormulaC23H20F2N2O2S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCc3sc(C(=O)NCc4cc(F)cc(F)c4)cc3C2)cc1
InChIInChI=1S/C23H20F2N2O2S/c1-14-2-4-16(5-3-14)23(29)27-7-6-20-17(13-27)10-21(30-20)22(28)26-12-15-8-18(24)11-19(25)9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,26,28)
InChIKeyAEAXLSMVJFEVBT-UHFFFAOYSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 53158971) is N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cc1ccc(C(=O)N2CCc3sc(C(=O)NCc4cc(F)cc(F)c4)cc3C2)cc1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is AEAXLSMVJFEVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2S/c1-14-2-4-16(5-3-14)23(29)27-7-6-20-17(13-27)10-21(30-20)22(28)26-12-15-8-18(24)11-19(25)9-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,26,28).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 53158971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).