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

C19H19BrN2OS — CID 46039977

IUPAC[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C19H19BrN2OS/c1-13-5-4-6-14(9-13)12-22-15-11-18(20)24-17(15)10-16(22)19(23)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8,12H2,1H3
InChIKeyKSHQKGDCSLZBDM-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.06
Rot. Bonds3

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

[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46039977) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID46039977
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C19H19BrN2OS/c1-13-5-4-6-14(9-13)12-22-15-11-18(20)24-17(15)10-16(22)19(23)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8,12H2,1H3
InChIKeyKSHQKGDCSLZBDM-UHFFFAOYSA-N
XLogP5.06
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039994
[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46040020
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
[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
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]pyrrole-5-carboxylic acid
CID 46038790
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040094
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327703
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039856

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (CID 46039977) is [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)c1.
What is the InChIKey of [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KSHQKGDCSLZBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-13-5-4-6-14(9-13)12-22-15-11-18(20)24-17(15)10-16(22)19(23)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8,12H2,1H3.
What are the key properties of [2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 403.35 g/mol, XLogP of 5.06, 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-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46039977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).