1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone

C24H27N3O3S — CID 42797400

IUPAC1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESC=C(C)Cn1c(C(=O)N2CCN(C(=O)COc3ccccc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C24H27N3O3S/c1-17(2)14-27-21(13-19-9-12-31-24(19)27)23(29)25-10-11-26(18(3)15-25)22(28)16-30-20-7-5-4-6-8-20/h4-9,12-13,18H,1,10-11,14-16H2,2-3H3
InChIKeyREUMYKBHKAFYJK-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.03
Rot. Bonds6

About 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone

1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 42797400) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID42797400
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESC=C(C)Cn1c(C(=O)N2CCN(C(=O)COc3ccccc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C24H27N3O3S/c1-17(2)14-27-21(13-19-9-12-31-24(19)27)23(29)25-10-11-26(18(3)15-25)22(28)16-30-20-7-5-4-6-8-20/h4-9,12-13,18H,1,10-11,14-16H2,2-3H3
InChIKeyREUMYKBHKAFYJK-UHFFFAOYSA-N
XLogP4.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908
1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414906
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750
(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 42797403
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 42797470
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93071090
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395
1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone (CID 42797400) is 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone is C=C(C)Cn1c(C(=O)N2CCN(C(=O)COc3ccccc3)C(C)C2)cc2ccsc21.
What is the InChIKey of 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is REUMYKBHKAFYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17(2)14-27-21(13-19-9-12-31-24(19)27)23(29)25-10-11-26(18(3)15-25)22(28)16-30-20-7-5-4-6-8-20/h4-9,12-13,18H,1,10-11,14-16H2,2-3H3.
What are the key properties of 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 437.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 42797400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).