N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H26N2O3S2 — CID 4986524

IUPACN-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)c(OC)c1
InChIInChI=1S/C23H26N2O3S2/c1-27-15-10-11-18(19(13-15)28-2)25-22(26)21-17-8-4-3-5-9-20(17)30-23(21)24-14-16-7-6-12-29-16/h6-7,10-13,24H,3-5,8-9,14H2,1-2H3,(H,25,26)
InChIKeyVVKPEYHUWVGCDN-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.96
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4986524) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4986524
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC NameN-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)c(OC)c1
InChIInChI=1S/C23H26N2O3S2/c1-27-15-10-11-18(19(13-15)28-2)25-22(26)21-17-8-4-3-5-9-20(17)30-23(21)24-14-16-7-6-12-29-16/h6-7,10-13,24H,3-5,8-9,14H2,1-2H3,(H,25,26)
InChIKeyVVKPEYHUWVGCDN-UHFFFAOYSA-N
XLogP5.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.96
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-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4986524) is N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is VVKPEYHUWVGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-27-15-10-11-18(19(13-15)28-2)25-22(26)21-17-8-4-3-5-9-20(17)30-23(21)24-14-16-7-6-12-29-16/h6-7,10-13,24H,3-5,8-9,14H2,1-2H3,(H,25,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4986524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).