2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H23N3O3S — CID 1083188

IUPAC2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)21(27)26-23-20(18-6-2-3-7-19(18)30-23)22(28)25-14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyMOYUMFGVYDWGRX-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.21
Rot. Bonds6

About 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1083188) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1083188
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)21(27)26-23-20(18-6-2-3-7-19(18)30-23)22(28)25-14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyMOYUMFGVYDWGRX-UHFFFAOYSA-N
XLogP4.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

VU0152100
CID 864492
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
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5-Cyclohexyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118256
5-(4-Ethylphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118943
2-(3-methoxyphenyl)-N-(5-pyridin-4-ylthiophen-2-yl)acetamide
CID 60097396
2-(3-methoxyphenyl)-N-(4-pyridin-4-ylthiophen-2-yl)acetamide
CID 60097605
6-[4-[(2-Thiophen-2-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 68746483
2-(2-Furoylamino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033230
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
3-amino-6-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1004082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1083188) is 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MOYUMFGVYDWGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)21(27)26-23-20(18-6-2-3-7-19(18)30-23)22(28)25-14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).