2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one

C24H26N2O3S — CID 10321945

IUPAC2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
SMILESCOc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-28-19-10-9-17(15-20(19)29-14-13-25-11-5-2-6-12-25)26-16-22-23(24(26)27)18-7-3-4-8-21(18)30-22/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3
InChIKeyIRBQSIACRBGJRT-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.93
Rot. Bonds6

About 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one

2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one (PubChem CID 10321945) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
PubChem CID10321945
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
SMILESCOc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-28-19-10-9-17(15-20(19)29-14-13-25-11-5-2-6-12-25)26-16-22-23(24(26)27)18-7-3-4-8-21(18)30-22/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3
InChIKeyIRBQSIACRBGJRT-UHFFFAOYSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The IUPAC name of 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one (CID 10321945) is 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The canonical SMILES for 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one is COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The InChIKey is IRBQSIACRBGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-19-10-9-17(15-20(19)29-14-13-25-11-5-2-6-12-25)26-16-22-23(24(26)27)18-7-3-4-8-21(18)30-22/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3.
What are the key properties of 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one has a molecular weight of 422.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one is sourced from PubChem (CID 10321945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).