(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide

C22H26N2O3S — CID 134838501

IUPAC(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
SMILESC/C=C1/C(=O)N(Cc2ccc(OC)cc2)C(C(=O)NC(C)(C)C)c2sccc21
InChIInChI=1S/C22H26N2O3S/c1-6-16-17-11-12-28-19(17)18(20(25)23-22(2,3)4)24(21(16)26)13-14-7-9-15(27-5)10-8-14/h6-12,18H,13H2,1-5H3,(H,23,25)/b16-6+
InChIKeyDOMGPCIXMNTYKK-OMCISZLKSA-N
MW398.53 g/mol
LogP4.16
Rot. Bonds4

About (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide

(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide (PubChem CID 134838501) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
PubChem CID134838501
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
SMILESC/C=C1/C(=O)N(Cc2ccc(OC)cc2)C(C(=O)NC(C)(C)C)c2sccc21
InChIInChI=1S/C22H26N2O3S/c1-6-16-17-11-12-28-19(17)18(20(25)23-22(2,3)4)24(21(16)26)13-14-7-9-15(27-5)10-8-14/h6-12,18H,13H2,1-5H3,(H,23,25)/b16-6+
InChIKeyDOMGPCIXMNTYKK-OMCISZLKSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-7-[(4-methoxyphenyl)methyl]-5,6-dioxo-8H-imidazo[1,5-a]pyrazine-8-carboxamide
CID 71162173
N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide
CID 71161471
N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
CID 71161815
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
CID 71161820
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53242441
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide
CID 71162333
N-tert-butyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863344
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
CID 69189007
N-tert-butyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459120

Frequently Asked Questions

What is the IUPAC name of (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide?
The IUPAC name of (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide (CID 134838501) is (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide is C/C=C1/C(=O)N(Cc2ccc(OC)cc2)C(C(=O)NC(C)(C)C)c2sccc21.
What is the InChIKey of (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide?
The InChIKey is DOMGPCIXMNTYKK-OMCISZLKSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-6-16-17-11-12-28-19(17)18(20(25)23-22(2,3)4)24(21(16)26)13-14-7-9-15(27-5)10-8-14/h6-12,18H,13H2,1-5H3,(H,23,25)/b16-6+.
What are the key properties of (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide?
(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 134838501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).