(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

C23H22BrFN2OS — CID 92711656

IUPAC(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCCc1c(C)sc2c1CCN(C(=O)Nc1ccc(Br)cc1F)[C@H]2c1ccccc1
InChIInChI=1S/C23H22BrFN2OS/c1-3-17-14(2)29-22-18(17)11-12-27(21(22)15-7-5-4-6-8-15)23(28)26-20-10-9-16(24)13-19(20)25/h4-10,13,21H,3,11-12H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyUKQZHOOLKNFGKD-NRFANRHFSA-N
MW473.41 g/mol
LogP6.70
Rot. Bonds3

About (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (PubChem CID 92711656) has the molecular formula C23H22BrFN2OS and a molecular weight of 473.41 g/mol. Its IUPAC name is (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
PubChem CID92711656
Molecular FormulaC23H22BrFN2OS
Molecular Weight473.41 g/mol
Exact Mass472.06
IUPAC Name(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCCc1c(C)sc2c1CCN(C(=O)Nc1ccc(Br)cc1F)[C@H]2c1ccccc1
InChIInChI=1S/C23H22BrFN2OS/c1-3-17-14(2)29-22-18(17)11-12-27(21(22)15-7-5-4-6-8-15)23(28)26-20-10-9-16(24)13-19(20)25/h4-10,13,21H,3,11-12H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyUKQZHOOLKNFGKD-NRFANRHFSA-N
XLogP6.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The IUPAC name of (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (CID 92711656) is (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.
What is the SMILES notation for (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The canonical SMILES for (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is CCc1c(C)sc2c1CCN(C(=O)Nc1ccc(Br)cc1F)[C@H]2c1ccccc1.
What is the InChIKey of (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The InChIKey is UKQZHOOLKNFGKD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22BrFN2OS/c1-3-17-14(2)29-22-18(17)11-12-27(21(22)15-7-5-4-6-8-15)23(28)26-20-10-9-16(24)13-19(20)25/h4-10,13,21H,3,11-12H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide has a molecular weight of 473.41 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 92711656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).