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

C22H20N2OS2 — CID 2352884

IUPAC(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H20N2OS2/c25-22(20-14-19-21(27-20)17-8-4-5-9-18(17)26-19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyKQSJWUYRSGPFRQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.07
Rot. Bonds3

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

(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone (PubChem CID 2352884) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
PubChem CID2352884
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H20N2OS2/c25-22(20-14-19-21(27-20)17-8-4-5-9-18(17)26-19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyKQSJWUYRSGPFRQ-UHFFFAOYSA-N
XLogP5.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719
2-(4-benzylpiperazine-1-carbonyl)thieno[3,2-c]chromen-4-one
CID 15991979
[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
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
(4-benzylpiperazin-1-yl)-(2-ethylthieno[2,3-b]thiophen-5-yl)methanone
CID 1285074
thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24503181
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 24503507
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
(4-benzylpiperazin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24513631
5-benzyl-2-(piperidine-1-carbonyl)thieno[3,2-c]pyridin-4-one
CID 53134849

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone (CID 2352884) is (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone is O=C(c1cc2sc3ccccc3c2s1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The InChIKey is KQSJWUYRSGPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c25-22(20-14-19-21(27-20)17-8-4-5-9-18(17)26-19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone?
(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone has a molecular weight of 392.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone is sourced from PubChem (CID 2352884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).