2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol

C21H22ClNOS — CID 4641859

IUPAC2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol
SMILESOCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H22ClNOS/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20/h1-6,13,24H,7-12,14H2
InChIKeyMDIWTQRVFGMFSH-UHFFFAOYSA-N
MW371.93 g/mol
LogP4.84
Rot. Bonds2

About 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol

2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol (PubChem CID 4641859) has the molecular formula C21H22ClNOS and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol
PubChem CID4641859
Molecular FormulaC21H22ClNOS
Molecular Weight371.93 g/mol
Exact Mass371.11
IUPAC Name2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol
SMILESOCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H22ClNOS/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20/h1-6,13,24H,7-12,14H2
InChIKeyMDIWTQRVFGMFSH-UHFFFAOYSA-N
XLogP4.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol (CID 4641859) is 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol is OCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol?
The InChIKey is MDIWTQRVFGMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNOS/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20/h1-6,13,24H,7-12,14H2.
What are the key properties of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol?
2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol has a molecular weight of 371.93 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol is sourced from PubChem (CID 4641859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).