(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone

C18H22N4OS — CID 166268517

IUPAC(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone
SMILESCC(c1ccsc1)N1CCN(C(=O)c2cc3c(ccn3C)[nH]2)CC1
InChIInChI=1S/C18H22N4OS/c1-13(14-4-10-24-12-14)21-6-8-22(9-7-21)18(23)16-11-17-15(19-16)3-5-20(17)2/h3-5,10-13,19H,6-9H2,1-2H3
InChIKeyPNMJFUBOOFWEKW-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.09
Rot. Bonds3

About (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone

(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone (PubChem CID 166268517) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone
PubChem CID166268517
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone
SMILESCC(c1ccsc1)N1CCN(C(=O)c2cc3c(ccn3C)[nH]2)CC1
InChIInChI=1S/C18H22N4OS/c1-13(14-4-10-24-12-14)21-6-8-22(9-7-21)18(23)16-11-17-15(19-16)3-5-20(17)2/h3-5,10-13,19H,6-9H2,1-2H3
InChIKeyPNMJFUBOOFWEKW-UHFFFAOYSA-N
XLogP3.09
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone (CID 166268517) is (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone is CC(c1ccsc1)N1CCN(C(=O)c2cc3c(ccn3C)[nH]2)CC1.
What is the InChIKey of (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone?
The InChIKey is PNMJFUBOOFWEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(14-4-10-24-12-14)21-6-8-22(9-7-21)18(23)16-11-17-15(19-16)3-5-20(17)2/h3-5,10-13,19H,6-9H2,1-2H3.
What are the key properties of (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone?
(1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone has a molecular weight of 342.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4H-pyrrolo[3,2-b]pyrrol-5-yl)-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166268517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).