N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H28N2O4S — CID 2254537

IUPACN-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(CNc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)c1
InChIInChI=1S/C25H28N2O4S/c1-29-17-8-6-7-16(13-17)15-26-25-23(19-9-4-5-10-22(19)32-25)24(28)27-20-14-18(30-2)11-12-21(20)31-3/h6-8,11-14,26H,4-5,9-10,15H2,1-3H3,(H,27,28)
InChIKeyDIEHPDGJCGKRJV-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.52
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2254537) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2254537
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(CNc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)c1
InChIInChI=1S/C25H28N2O4S/c1-29-17-8-6-7-16(13-17)15-26-25-23(19-9-4-5-10-22(19)32-25)24(28)27-20-14-18(30-2)11-12-21(20)31-3/h6-8,11-14,26H,4-5,9-10,15H2,1-3H3,(H,27,28)
InChIKeyDIEHPDGJCGKRJV-UHFFFAOYSA-N
XLogP5.52
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.52
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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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3148525
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3261635
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5171775
N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991401
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4260337
(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 28695044
N-(2,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183793

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2254537) is N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(CNc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DIEHPDGJCGKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-29-17-8-6-7-16(13-17)15-26-25-23(19-9-4-5-10-22(19)32-25)24(28)27-20-14-18(30-2)11-12-21(20)31-3/h6-8,11-14,26H,4-5,9-10,15H2,1-3H3,(H,27,28).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 5.52, 8 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-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2254537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).