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

C22H24N2O3S2 — CID 2916654

IUPACN-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)c1
InChIInChI=1S/C22H24N2O3S2/c1-26-14-9-10-18(27-2)17(12-14)24-21(25)20-16-7-3-4-8-19(16)29-22(20)23-13-15-6-5-11-28-15/h5-6,9-12,23H,3-4,7-8,13H2,1-2H3,(H,24,25)
InChIKeyNYTGVRSOTYTILW-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.57
Rot. Bonds7

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

N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2916654) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2916654
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)c1
InChIInChI=1S/C22H24N2O3S2/c1-26-14-9-10-18(27-2)17(12-14)24-21(25)20-16-7-3-4-8-19(16)29-22(20)23-13-15-6-5-11-28-15/h5-6,9-12,23H,3-4,7-8,13H2,1-2H3,(H,24,25)
InChIKeyNYTGVRSOTYTILW-UHFFFAOYSA-N
XLogP5.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2916654) is N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NYTGVRSOTYTILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-26-14-9-10-18(27-2)17(12-14)24-21(25)20-16-7-3-4-8-19(16)29-22(20)23-13-15-6-5-11-28-15/h5-6,9-12,23H,3-4,7-8,13H2,1-2H3,(H,24,25).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2916654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).