2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol

C22H29N3OS2 — CID 118368253

IUPAC2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol
SMILESCCSc1ccc2c(c1O)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C22H29N3OS2/c1-3-27-20-10-9-19-21(22(20)26)25(17-7-4-5-8-18(17)28-19)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,26H,3,6,11-16H2,1-2H3
InChIKeyOWZPQAOGNNXXRN-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.74
Rot. Bonds6

About 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol

2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol (PubChem CID 118368253) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol
PubChem CID118368253
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol
SMILESCCSc1ccc2c(c1O)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C22H29N3OS2/c1-3-27-20-10-9-19-21(22(20)26)25(17-7-4-5-8-18(17)28-19)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,26H,3,6,11-16H2,1-2H3
InChIKeyOWZPQAOGNNXXRN-UHFFFAOYSA-N
XLogP4.74
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol?
The IUPAC name of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol (CID 118368253) is 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol?
The canonical SMILES for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol is CCSc1ccc2c(c1O)N(CCCN1CCN(C)CC1)c1ccccc1S2.
What is the InChIKey of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol?
The InChIKey is OWZPQAOGNNXXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-3-27-20-10-9-19-21(22(20)26)25(17-7-4-5-8-18(17)28-19)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,26H,3,6,11-16H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol?
2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol has a molecular weight of 415.63 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-1-ol is sourced from PubChem (CID 118368253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).