(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone

C17H18N2OS2 — CID 1082719

IUPAC(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESCCN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIInChI=1S/C17H18N2OS2/c1-2-18-7-9-19(10-8-18)17(20)15-11-14-16(22-15)12-5-3-4-6-13(12)21-14/h3-6,11H,2,7-10H2,1H3
InChIKeyYBQUGENMPYANPG-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.89
Rot. Bonds2

About (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone

(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone (PubChem CID 1082719) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
PubChem CID1082719
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESCCN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIInChI=1S/C17H18N2OS2/c1-2-18-7-9-19(10-8-18)17(20)15-11-14-16(22-15)12-5-3-4-6-13(12)21-14/h3-6,11H,2,7-10H2,1H3
InChIKeyYBQUGENMPYANPG-UHFFFAOYSA-N
XLogP3.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 2352884
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 8967208
2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
CID 55809842
thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24503181
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 24503507
(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride
CID 119472440
(5-chlorothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 25236154
N-(cyclobutylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 33377513
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]thieno[3,2-b][1]benzothiole-2-carboxamide
CID 112797878
(1-morpholin-4-yl-1-oxopropan-2-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424809

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone (CID 1082719) is (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone is CCN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The InChIKey is YBQUGENMPYANPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-2-18-7-9-19(10-8-18)17(20)15-11-14-16(22-15)12-5-3-4-6-13(12)21-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone has a molecular weight of 330.48 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone is sourced from PubChem (CID 1082719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).