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

C26H30N2O5S — CID 3261635

IUPACN-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(CNc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)c1
InChIInChI=1S/C26H30N2O5S/c1-30-17-10-12-21(32-3)16(13-17)15-27-26-24(19-7-5-6-8-23(19)34-26)25(29)28-20-11-9-18(31-2)14-22(20)33-4/h9-14,27H,5-8,15H2,1-4H3,(H,28,29)
InChIKeySKIKXJSATWECSC-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.53
Rot. Bonds9

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

N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3261635) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3261635
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(CNc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)c1
InChIInChI=1S/C26H30N2O5S/c1-30-17-10-12-21(32-3)16(13-17)15-27-26-24(19-7-5-6-8-23(19)34-26)25(29)28-20-11-9-18(31-2)14-22(20)33-4/h9-14,27H,5-8,15H2,1-4H3,(H,28,29)
InChIKeySKIKXJSATWECSC-UHFFFAOYSA-N
XLogP5.53
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3148525
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4260337
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2193599
N-(2,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183793
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
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-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539470

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3261635) is N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(CNc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SKIKXJSATWECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-30-17-10-12-21(32-3)16(13-17)15-27-26-24(19-7-5-6-8-23(19)34-26)25(29)28-20-11-9-18(31-2)14-22(20)33-4/h9-14,27H,5-8,15H2,1-4H3,(H,28,29).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3261635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).