2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C26H28N2O3S — CID 3551883

IUPAC2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-8-12-19(13-9-17)27-25(30)24-21-6-4-3-5-7-22(21)32-26(24)28-23(29)16-18-10-14-20(31-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyPPCMTSSQGBWPLC-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.77
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3551883) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3551883
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-8-12-19(13-9-17)27-25(30)24-21-6-4-3-5-7-22(21)32-26(24)28-23(29)16-18-10-14-20(31-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyPPCMTSSQGBWPLC-UHFFFAOYSA-N
XLogP5.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3551883) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCCC3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is PPCMTSSQGBWPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-8-12-19(13-9-17)27-25(30)24-21-6-4-3-5-7-22(21)32-26(24)28-23(29)16-18-10-14-20(31-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3551883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).