2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

C16H14BrN3OS — CID 46039859

IUPAC2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CCn1c(C(=O)NCc2ccncc2)cc2sc(Br)cc21
InChIInChI=1S/C16H14BrN3OS/c1-2-7-20-12-9-15(17)22-14(12)8-13(20)16(21)19-10-11-3-5-18-6-4-11/h2-6,8-9H,1,7,10H2,(H,19,21)
InChIKeyOTIFKKAKYWLTSO-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039859) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039859
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CCn1c(C(=O)NCc2ccncc2)cc2sc(Br)cc21
InChIInChI=1S/C16H14BrN3OS/c1-2-7-20-12-9-15(17)22-14(12)8-13(20)16(21)19-10-11-3-5-18-6-4-11/h2-6,8-9H,1,7,10H2,(H,19,21)
InChIKeyOTIFKKAKYWLTSO-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848666
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848748
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
2-bromo-4-prop-2-enyl-N-(pyridin-3-ylmethyl)furo[3,2-b]pyrrole-5-carboxamide
CID 91959003
2-bromo-4-(2-phenoxyethyl)-N-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040159
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040037
2-bromo-4-prop-2-enyl-N-pyridin-4-ylfuro[3,2-b]pyrrole-5-carboxamide
CID 91959017
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46039859) is 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is C=CCn1c(C(=O)NCc2ccncc2)cc2sc(Br)cc21.
What is the InChIKey of 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is OTIFKKAKYWLTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-2-7-20-12-9-15(17)22-14(12)8-13(20)16(21)19-10-11-3-5-18-6-4-11/h2-6,8-9H,1,7,10H2,(H,19,21).
What are the key properties of 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 376.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).