(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride

C16H17ClN2OS2 — CID 119472440

IUPAC(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc2sc3ccccc3c2s1.Cl
InChIInChI=1S/C16H16N2OS2.ClH/c1-10-9-17-6-7-18(10)16(19)14-8-13-15(21-14)11-4-2-3-5-12(11)20-13;/h2-5,8,10,17H,6-7,9H2,1H3;1H
InChIKeyLRIBFBBGJJFRKB-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.97
Rot. Bonds1

About (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride

(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride (PubChem CID 119472440) has the molecular formula C16H17ClN2OS2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride
PubChem CID119472440
Molecular FormulaC16H17ClN2OS2
Molecular Weight352.91 g/mol
Exact Mass352.05
IUPAC Name(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc2sc3ccccc3c2s1.Cl
InChIInChI=1S/C16H16N2OS2.ClH/c1-10-9-17-6-7-18(10)16(19)14-8-13-15(21-14)11-4-2-3-5-12(11)20-13;/h2-5,8,10,17H,6-7,9H2,1H3;1H
InChIKeyLRIBFBBGJJFRKB-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-3-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471975
(5-fluoro-3-methyl-1-benzothiophen-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470846
[(2S)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 82705304
[(2R)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 82705008
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471425
5-(2-methylpiperazine-1-carbonyl)thiophene-2-carboxamide
CID 122147631
(5-bromothiophen-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705475
(5-chlorothiophen-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704719
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705631
(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(2-methylpiperazin-1-yl)methanone
CID 119471958
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride?
The IUPAC name of (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride (CID 119472440) is (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride.
What is the SMILES notation for (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride?
The canonical SMILES for (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride is CC1CNCCN1C(=O)c1cc2sc3ccccc3c2s1.Cl.
What is the InChIKey of (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride?
The InChIKey is LRIBFBBGJJFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2.ClH/c1-10-9-17-6-7-18(10)16(19)14-8-13-15(21-14)11-4-2-3-5-12(11)20-13;/h2-5,8,10,17H,6-7,9H2,1H3;1H.
What are the key properties of (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride?
(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride is sourced from PubChem (CID 119472440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).