N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide

C18H17BrN2OS — CID 42848840

IUPACN-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CCn1c(C(=O)N(C)Cc2ccccc2)cc2scc(Br)c21
InChIInChI=1S/C18H17BrN2OS/c1-3-9-21-15(10-16-17(21)14(19)12-23-16)18(22)20(2)11-13-7-5-4-6-8-13/h3-8,10,12H,1,9,11H2,2H3
InChIKeyQMINXECFDAWRBF-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.92
Rot. Bonds5

About N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide

N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848840) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848840
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC NameN-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CCn1c(C(=O)N(C)Cc2ccccc2)cc2scc(Br)c21
InChIInChI=1S/C18H17BrN2OS/c1-3-9-21-15(10-16-17(21)14(19)12-23-16)18(22)20(2)11-13-7-5-4-6-8-13/h3-8,10,12H,1,9,11H2,2H3
InChIKeyQMINXECFDAWRBF-UHFFFAOYSA-N
XLogP4.92
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040303
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040393
3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46052309
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
N-benzyl-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107020696
N-benzyl-4-[(2-fluorophenyl)methyl]-N,2-dimethylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039387
3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-benzyl-N,2,5-trimethylpyrazole-3-carboxamide
CID 112513798
2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79321937
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 17466713

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide (CID 42848840) is N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide is C=CCn1c(C(=O)N(C)Cc2ccccc2)cc2scc(Br)c21.
What is the InChIKey of N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is QMINXECFDAWRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c1-3-9-21-15(10-16-17(21)14(19)12-23-16)18(22)20(2)11-13-7-5-4-6-8-13/h3-8,10,12H,1,9,11H2,2H3.
What are the key properties of N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide?
N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 389.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).