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

C24H26N2O3S — CID 4055058

IUPACN-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H26N2O3S/c1-28-18-12-10-17(11-13-18)26-23(27)22-20-8-3-4-9-21(20)30-24(22)25-15-16-6-5-7-19(14-16)29-2/h5-7,10-14,25H,3-4,8-9,15H2,1-2H3,(H,26,27)
InChIKeyMNNPGQBCATUTQJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.51
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4055058) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4055058
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC NameN-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H26N2O3S/c1-28-18-12-10-17(11-13-18)26-23(27)22-20-8-3-4-9-21(20)30-24(22)25-15-16-6-5-7-19(14-16)29-2/h5-7,10-14,25H,3-4,8-9,15H2,1-2H3,(H,26,27)
InChIKeyMNNPGQBCATUTQJ-UHFFFAOYSA-N
XLogP5.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.51
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-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4055058) is N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MNNPGQBCATUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-18-12-10-17(11-13-18)26-23(27)22-20-8-3-4-9-21(20)30-24(22)25-15-16-6-5-7-19(14-16)29-2/h5-7,10-14,25H,3-4,8-9,15H2,1-2H3,(H,26,27).
What are the key properties of N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4055058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).