2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one

C25H28N2O3S — CID 10390089

IUPAC2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
SMILESCOc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C25H28N2O3S/c1-17-9-11-26(12-10-17)13-14-30-21-15-18(7-8-20(21)29-2)27-16-23-24(25(27)28)19-5-3-4-6-22(19)31-23/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyPMLOBLMWKWWJRA-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one

2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one (PubChem CID 10390089) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
PubChem CID10390089
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
SMILESCOc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C25H28N2O3S/c1-17-9-11-26(12-10-17)13-14-30-21-15-18(7-8-20(21)29-2)27-16-23-24(25(27)28)19-5-3-4-6-22(19)31-23/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyPMLOBLMWKWWJRA-UHFFFAOYSA-N
XLogP5.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.18
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-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one (CID 10390089) is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The canonical SMILES for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one is COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
The InChIKey is PMLOBLMWKWWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-9-11-26(12-10-17)13-14-30-21-15-18(7-8-20(21)29-2)27-16-23-24(25(27)28)19-5-3-4-6-22(19)31-23/h3-8,15,17H,9-14,16H2,1-2H3.
What are the key properties of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one?
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one has a molecular weight of 436.58 g/mol, XLogP of 5.18, 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-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one is sourced from PubChem (CID 10390089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).