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

C18H18ClN3OS — CID 21106912

IUPAC[2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3cc(-c4ccc(Cl)cc4)sc3[nH]2)CC1
InChIInChI=1S/C18H18ClN3OS/c1-21-6-8-22(9-7-21)18(23)15-10-13-11-16(24-17(13)20-15)12-2-4-14(19)5-3-12/h2-5,10-11,20H,6-9H2,1H3
InChIKeyRNZIBWUVTLQYMB-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.94
Rot. Bonds2

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

[2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21106912) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21106912
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name[2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3cc(-c4ccc(Cl)cc4)sc3[nH]2)CC1
InChIInChI=1S/C18H18ClN3OS/c1-21-6-8-22(9-7-21)18(23)15-10-13-11-16(24-17(13)20-15)12-2-4-14(19)5-3-12/h2-5,10-11,20H,6-9H2,1H3
InChIKeyRNZIBWUVTLQYMB-UHFFFAOYSA-N
XLogP3.94
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 21106912) is [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3cc(-c4ccc(Cl)cc4)sc3[nH]2)CC1.
What is the InChIKey of [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RNZIBWUVTLQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-21-6-8-22(9-7-21)18(23)15-10-13-11-16(24-17(13)20-15)12-2-4-14(19)5-3-12/h2-5,10-11,20H,6-9H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 359.88 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6H-thieno[2,3-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21106912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).