[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

C18H16BrClN2OS — CID 46039994

IUPAC[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H16BrClN2OS/c19-17-10-14-16(24-17)9-15(18(23)21-6-1-2-7-21)22(14)11-12-4-3-5-13(20)8-12/h3-5,8-10H,1-2,6-7,11H2
InChIKeyNUEASERUTPAUDF-UHFFFAOYSA-N
MW423.76 g/mol
LogP5.40
Rot. Bonds3

About [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46039994) has the molecular formula C18H16BrClN2OS and a molecular weight of 423.76 g/mol. Its IUPAC name is [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID46039994
Molecular FormulaC18H16BrClN2OS
Molecular Weight423.76 g/mol
Exact Mass421.99
IUPAC Name[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H16BrClN2OS/c19-17-10-14-16(24-17)9-15(18(23)21-6-1-2-7-21)22(14)11-12-4-3-5-13(20)8-12/h3-5,8-10H,1-2,6-7,11H2
InChIKeyNUEASERUTPAUDF-UHFFFAOYSA-N
XLogP5.40
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.76
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039977
[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46040020
2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
CID 83289817
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040094
[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42848694
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
1-[4-[4-[(3-chlorophenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42790770
[4-[(4-bromophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46039623
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039856
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (CID 46039994) is [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NUEASERUTPAUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2OS/c19-17-10-14-16(24-17)9-15(18(23)21-6-1-2-7-21)22(14)11-12-4-3-5-13(20)8-12/h3-5,8-10H,1-2,6-7,11H2.
What are the key properties of [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 423.76 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46039994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).