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

C24H27N3O2S — CID 4255600

IUPACN-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC(C)C3)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-29-19-9-7-18(8-10-19)27-23(28)22-20-11-6-16(2)13-21(20)30-24(22)26-15-17-5-4-12-25-14-17/h4-5,7-10,12,14,16,26H,3,6,11,13,15H2,1-2H3,(H,27,28)
InChIKeyCVCOGEQBJJKUQW-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.53
Rot. Bonds7

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

N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4255600) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4255600
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC(C)C3)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-29-19-9-7-18(8-10-19)27-23(28)22-20-11-6-16(2)13-21(20)30-24(22)26-15-17-5-4-12-25-14-17/h4-5,7-10,12,14,16,26H,3,6,11,13,15H2,1-2H3,(H,27,28)
InChIKeyCVCOGEQBJJKUQW-UHFFFAOYSA-N
XLogP5.53
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4255600) is N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC(C)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CVCOGEQBJJKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-29-19-9-7-18(8-10-19)27-23(28)22-20-11-6-16(2)13-21(20)30-24(22)26-15-17-5-4-12-25-14-17/h4-5,7-10,12,14,16,26H,3,6,11,13,15H2,1-2H3,(H,27,28).
What are the key properties of N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4255600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).