(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone

C13H16ClN3OS — CID 24740004

IUPAC(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(Cl)sc2[nH]c(C(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C13H16ClN3OS/c1-8-9-7-10(15-12(9)19-11(8)14)13(18)17-5-3-16(2)4-6-17/h7,15H,3-6H2,1-2H3
InChIKeyZHGXYYAWQMAXHJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.58
Rot. Bonds1

About (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone

(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 24740004) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID24740004
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(Cl)sc2[nH]c(C(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C13H16ClN3OS/c1-8-9-7-10(15-12(9)19-11(8)14)13(18)17-5-3-16(2)4-6-17/h7,15H,3-6H2,1-2H3
InChIKeyZHGXYYAWQMAXHJ-UHFFFAOYSA-N
XLogP2.58
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (CID 24740004) is (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone is Cc1c(Cl)sc2[nH]c(C(=O)N3CCN(C)CC3)cc12.
What is the InChIKey of (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZHGXYYAWQMAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8-9-7-10(15-12(9)19-11(8)14)13(18)17-5-3-16(2)4-6-17/h7,15H,3-6H2,1-2H3.
What are the key properties of (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone?
(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 297.81 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24740004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).