N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

C26H28N2OS — CID 20964397

IUPACN-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1
InChIInChI=1S/C26H28N2OS/c1-2-18-10-6-8-14-22(18)27-26(29)28-17-16-21-20-13-7-9-15-23(20)30-25(21)24(28)19-11-4-3-5-12-19/h3-6,8,10-12,14,24H,2,7,9,13,15-17H2,1H3,(H,27,29)
InChIKeyHWVGZDLTQIGGIZ-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.37
Rot. Bonds3

About N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (PubChem CID 20964397) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
PubChem CID20964397
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC NameN-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1
InChIInChI=1S/C26H28N2OS/c1-2-18-10-6-8-14-22(18)27-26(29)28-17-16-21-20-13-7-9-15-23(20)30-25(21)24(28)19-11-4-3-5-12-19/h3-6,8,10-12,14,24H,2,7,9,13,15-17H2,1H3,(H,27,29)
InChIKeyHWVGZDLTQIGGIZ-UHFFFAOYSA-N
XLogP6.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711555
(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711616
(1S)-N-(5-chloro-2-methoxyphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711559
N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 20964404
(1S)-1-(4-fluorophenyl)-N-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711717
(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711608
N-(2,4-dimethylphenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964439
(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724851
N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340612
(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
N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964435
(7S)-N-(4-bromophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711660

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (CID 20964397) is N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is CCc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1.
What is the InChIKey of N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is HWVGZDLTQIGGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-2-18-10-6-8-14-22(18)27-26(29)28-17-16-21-20-13-7-9-15-23(20)30-25(21)24(28)19-11-4-3-5-12-19/h3-6,8,10-12,14,24H,2,7,9,13,15-17H2,1H3,(H,27,29).
What are the key properties of N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 20964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).