4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C20H22N2OS — CID 46039553

IUPAC4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCc2cccc(C)c2)cc2sc(C)cc21
InChIInChI=1S/C20H22N2OS/c1-4-5-9-22-17-11-15(3)24-19(17)12-18(22)20(23)21-13-16-8-6-7-14(2)10-16/h4-8,10-12H,9,13H2,1-3H3,(H,21,23)/b5-4+
InChIKeyUQTIYHKWLGTCLQ-SNAWJCMRSA-N
MW338.48 g/mol
LogP4.83
Rot. Bonds5

About 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039553) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039553
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCc2cccc(C)c2)cc2sc(C)cc21
InChIInChI=1S/C20H22N2OS/c1-4-5-9-22-17-11-15(3)24-19(17)12-18(22)20(23)21-13-16-8-6-7-14(2)10-16/h4-8,10-12H,9,13H2,1-3H3,(H,21,23)/b5-4+
InChIKeyUQTIYHKWLGTCLQ-SNAWJCMRSA-N
XLogP4.83
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
4-[(E)-but-2-enyl]-N-[2-(dimethylamino)ethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848688
2-methyl-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848666
2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829
2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038790
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039523
4-(cyclobutylmethyl)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039785
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040086
N-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848710
3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856
4-(cyclobutylmethyl)-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039248

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46039553) is 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is C/C=C/Cn1c(C(=O)NCc2cccc(C)c2)cc2sc(C)cc21.
What is the InChIKey of 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UQTIYHKWLGTCLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-5-9-22-17-11-15(3)24-19(17)12-18(22)20(23)21-13-16-8-6-7-14(2)10-16/h4-8,10-12H,9,13H2,1-3H3,(H,21,23)/b5-4+.
What are the key properties of 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).