4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C30H28N2O2S — CID 3225203

IUPAC4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C30H28N2O2S/c1-22-8-6-7-11-25(22)21-31(19-24-12-14-26(34-2)15-13-24)30(33)28-18-29-27(16-17-35-29)32(28)20-23-9-4-3-5-10-23/h3-18H,19-21H2,1-2H3
InChIKeyBAIUGNKCQNGAAY-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.91
Rot. Bonds8

About 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 3225203) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID3225203
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC Name4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C30H28N2O2S/c1-22-8-6-7-11-25(22)21-31(19-24-12-14-26(34-2)15-13-24)30(33)28-18-29-27(16-17-35-29)32(28)20-23-9-4-3-5-10-23/h3-18H,19-21H2,1-2H3
InChIKeyBAIUGNKCQNGAAY-UHFFFAOYSA-N
XLogP6.91
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 3225203) is 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is COc1ccc(CN(Cc2ccccc2C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BAIUGNKCQNGAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-22-8-6-7-11-25(22)21-31(19-24-12-14-26(34-2)15-13-24)30(33)28-18-29-27(16-17-35-29)32(28)20-23-9-4-3-5-10-23/h3-18H,19-21H2,1-2H3.
What are the key properties of 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 3225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).