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

C24H25N3O3S — CID 19114688

IUPAC2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-18-10-8-16(9-11-18)13-21(28)27-24-22(19-6-2-3-7-20(19)31-24)23(29)26-15-17-5-4-12-25-14-17/h4-5,8-12,14H,2-3,6-7,13,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyRMFSFZNESYXWMD-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.14
Rot. Bonds7

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

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19114688) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID19114688
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-18-10-8-16(9-11-18)13-21(28)27-24-22(19-6-2-3-7-20(19)31-24)23(29)26-15-17-5-4-12-25-14-17/h4-5,8-12,14H,2-3,6-7,13,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyRMFSFZNESYXWMD-UHFFFAOYSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 843554
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19114688) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RMFSFZNESYXWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-30-18-10-8-16(9-11-18)13-21(28)27-24-22(19-6-2-3-7-20(19)31-24)23(29)26-15-17-5-4-12-25-14-17/h4-5,8-12,14H,2-3,6-7,13,15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19114688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).