N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H23N3O2S — CID 3361303

IUPACN-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O2S/c1-27-18-8-4-3-7-17(18)25-21(26)20-16-6-2-5-9-19(16)28-22(20)24-14-15-10-12-23-13-11-15/h3-4,7-8,10-13,24H,2,5-6,9,14H2,1H3,(H,25,26)
InChIKeyWWQJAZFEOYPEGG-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.89
Rot. Bonds6

About N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3361303) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3361303
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O2S/c1-27-18-8-4-3-7-17(18)25-21(26)20-16-6-2-5-9-19(16)28-22(20)24-14-15-10-12-23-13-11-15/h3-4,7-8,10-13,24H,2,5-6,9,14H2,1H3,(H,25,26)
InChIKeyWWQJAZFEOYPEGG-UHFFFAOYSA-N
XLogP4.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Related Compounds

PMID22266036C12e
CID 16118537
1-(5-(4-(2-(Diethylamino)ethoxy)phenyl)-3-(pyridin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11648145
5-(4-Methoxyphenyl)-13-(propylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117042
5-(4-Methoxyphenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117046
13-(Ethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118536
13-[[(2R)-2-hydroxypropyl]amino]-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57400362
13-(2-Hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57403924
13-(2-Methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57403925
5-[[3-(1-Benzothiophene-2-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124155947
5-[[3-(1-Benzothiophene-3-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124156337
5-[[3-[(4-Thiophen-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124157054
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3361303) is N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NCc2ccncc2)sc2c1CCCC2.
What is the InChIKey of N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WWQJAZFEOYPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-18-8-4-3-7-17(18)25-21(26)20-16-6-2-5-9-19(16)28-22(20)24-14-15-10-12-23-13-11-15/h3-4,7-8,10-13,24H,2,5-6,9,14H2,1H3,(H,25,26).
What are the key properties of N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3361303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).