2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide

C18H19N3O3S — CID 42848711

IUPAC2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCCNC(=O)c1cc2sc(C)cc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O3S/c1-3-7-19-18(22)16-10-17-15(8-12(2)25-17)20(16)11-13-5-4-6-14(9-13)21(23)24/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,22)
InChIKeyMXCQCDXKQFFRGX-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.11
Rot. Bonds6

About 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide

2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848711) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848711
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCCNC(=O)c1cc2sc(C)cc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O3S/c1-3-7-19-18(22)16-10-17-15(8-12(2)25-17)20(16)11-13-5-4-6-14(9-13)21(23)24/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,22)
InChIKeyMXCQCDXKQFFRGX-UHFFFAOYSA-N
XLogP4.11
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431
2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 7495335
4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
4-benzyl-2-methyl-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039425
2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038790
4-[(3-methoxyphenyl)methyl]-2-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324417
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039956
[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
N-[(2-fluorophenyl)methyl]-2-methyl-4-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039574
2-[(3-nitrophenyl)methylsulfonylamino]-N-propylbenzamide
CID 28635564
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide (CID 42848711) is 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide is CCCNC(=O)c1cc2sc(C)cc2n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MXCQCDXKQFFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-7-19-18(22)16-10-17-15(8-12(2)25-17)20(16)11-13-5-4-6-14(9-13)21(23)24/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,22).
What are the key properties of 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide?
2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).