(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone

C23H26ClNO2S — CID 123410210

IUPAC(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone
SMILESCC1=C(C(=O)c2ccccc2Cl)c2ccsc2C(C)C(CN2CCOCC2)C1
InChIInChI=1S/C23H26ClNO2S/c1-15-13-17(14-25-8-10-27-11-9-25)16(2)23-19(7-12-28-23)21(15)22(26)18-5-3-4-6-20(18)24/h3-7,12,16-17H,8-11,13-14H2,1-2H3
InChIKeyIWSVVNMHSMBJRZ-UHFFFAOYSA-N
MW415.99 g/mol
LogP5.51
Rot. Bonds4

About (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone

(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone (PubChem CID 123410210) has the molecular formula C23H26ClNO2S and a molecular weight of 415.99 g/mol. Its IUPAC name is (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone
PubChem CID123410210
Molecular FormulaC23H26ClNO2S
Molecular Weight415.99 g/mol
Exact Mass415.14
IUPAC Name(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone
SMILESCC1=C(C(=O)c2ccccc2Cl)c2ccsc2C(C)C(CN2CCOCC2)C1
InChIInChI=1S/C23H26ClNO2S/c1-15-13-17(14-25-8-10-27-11-9-25)16(2)23-19(7-12-28-23)21(15)22(26)18-5-3-4-6-20(18)24/h3-7,12,16-17H,8-11,13-14H2,1-2H3
InChIKeyIWSVVNMHSMBJRZ-UHFFFAOYSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone (CID 123410210) is (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone is CC1=C(C(=O)c2ccccc2Cl)c2ccsc2C(C)C(CN2CCOCC2)C1.
What is the InChIKey of (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone?
The InChIKey is IWSVVNMHSMBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO2S/c1-15-13-17(14-25-8-10-27-11-9-25)16(2)23-19(7-12-28-23)21(15)22(26)18-5-3-4-6-20(18)24/h3-7,12,16-17H,8-11,13-14H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone?
(2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone has a molecular weight of 415.99 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5,8-dimethyl-7-(morpholin-4-ylmethyl)-7,8-dihydro-6H-cyclohepta[b]thiophen-4-yl]methanone is sourced from PubChem (CID 123410210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).