2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19N3OS — CID 4770610

IUPAC2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21
InChIInChI=1S/C19H19N3OS/c1-22-10-13(11-6-2-4-8-14(11)22)17-20-18(23)16-12-7-3-5-9-15(12)24-19(16)21-17/h2,4,6,8,10,17,21H,3,5,7,9H2,1H3,(H,20,23)
InChIKeyMNKCRVFCVZMIMS-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.97
Rot. Bonds1

About 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4770610) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4770610
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21
InChIInChI=1S/C19H19N3OS/c1-22-10-13(11-6-2-4-8-14(11)22)17-20-18(23)16-12-7-3-5-9-15(12)24-19(16)21-17/h2,4,6,8,10,17,21H,3,5,7,9H2,1H3,(H,20,23)
InChIKeyMNKCRVFCVZMIMS-UHFFFAOYSA-N
XLogP3.97
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4770610) is 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MNKCRVFCVZMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-22-10-13(11-6-2-4-8-14(11)22)17-20-18(23)16-12-7-3-5-9-15(12)24-19(16)21-17/h2,4,6,8,10,17,21H,3,5,7,9H2,1H3,(H,20,23).
What are the key properties of 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 337.45 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4770610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).