methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate

C20H22N2O3S — CID 51052868

IUPACmethyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2sccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C20H22N2O3S/c1-13(2)18(20(24)25-3)21-19(23)16-11-17-15(9-10-26-17)22(16)12-14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,21,23)
InChIKeyIUWYSURXAIAHLJ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate

methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate (PubChem CID 51052868) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
PubChem CID51052868
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2sccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C20H22N2O3S/c1-13(2)18(20(24)25-3)21-19(23)16-11-17-15(9-10-26-17)22(16)12-14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,21,23)
InChIKeyIUWYSURXAIAHLJ-UHFFFAOYSA-N
XLogP3.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

4-benzyl-N-[(1S)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 51889638
N-benzhydryl-4-benzylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225191
methyl (2R)-2-[(4-benzylfuro[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
CID 51974065
methyl 2-[[4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]-3-phenylpropanoate
CID 75769576
4-[(4-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156383
4-benzyl-N-(4-methoxyphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1455010
4-benzyl-N-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225185
4-[(4-fluorophenyl)methyl]-N-(4-phenylbutan-2-yl)thieno[3,2-b]pyrrole-5-carboxamide
CID 20877121
4-benzyl-N-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225128
4-benzyl-N-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxamide
CID 89336756
4-benzyl-N-(4-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225099
4-benzyl-N-[(E)-benzylideneamino]thieno[3,2-b]pyrrole-5-carboxamide
CID 155803468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate (CID 51052868) is methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc2sccc2n1Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate?
The InChIKey is IUWYSURXAIAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13(2)18(20(24)25-3)21-19(23)16-11-17-15(9-10-26-17)22(16)12-14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate has a molecular weight of 370.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).