1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone

C17H21N3O2S — CID 46039399

IUPAC1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone
SMILESC=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2sc(C)cc21
InChIInChI=1S/C17H21N3O2S/c1-4-5-20-14-10-12(2)23-16(14)11-15(20)17(22)19-8-6-18(7-9-19)13(3)21/h4,10-11H,1,5-9H2,2-3H3
InChIKeyKLFAMQTZQUFEPQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.50
Rot. Bonds3

About 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone

1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 46039399) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID46039399
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone
SMILESC=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2sc(C)cc21
InChIInChI=1S/C17H21N3O2S/c1-4-5-20-14-10-12(2)23-16(14)11-15(20)17(22)19-8-6-18(7-9-19)13(3)21/h4,10-11H,1,5-9H2,2-3H3
InChIKeyKLFAMQTZQUFEPQ-UHFFFAOYSA-N
XLogP2.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone (CID 46039399) is 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone is C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2sc(C)cc21.
What is the InChIKey of 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is KLFAMQTZQUFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-5-20-14-10-12(2)23-16(14)11-15(20)17(22)19-8-6-18(7-9-19)13(3)21/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone?
1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 331.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46039399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).