2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H25N3O2S2 — CID 3669937

IUPAC2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=CC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C(C)(C)c2ccccc21
InChIInChI=1S/C24H25N3O2S2/c1-24(2)16-9-5-6-10-17(16)27(3)19(24)12-14(28)13-30-23-25-21(29)20-15-8-4-7-11-18(15)31-22(20)26-23/h5-6,9-10,12H,4,7-8,11,13H2,1-3H3,(H,25,26,29)
InChIKeyXFMQGDJCEYEJJU-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.84
Rot. Bonds4

About 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3669937) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3669937
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=CC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C(C)(C)c2ccccc21
InChIInChI=1S/C24H25N3O2S2/c1-24(2)16-9-5-6-10-17(16)27(3)19(24)12-14(28)13-30-23-25-21(29)20-15-8-4-7-11-18(15)31-22(20)26-23/h5-6,9-10,12H,4,7-8,11,13H2,1-3H3,(H,25,26,29)
InChIKeyXFMQGDJCEYEJJU-UHFFFAOYSA-N
XLogP4.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[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

Related Compounds

3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4016231
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7169002
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27161022
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3939105
2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10791248
2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4222972
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3669937) is 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN1C(=CC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XFMQGDJCEYEJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-24(2)16-9-5-6-10-17(16)27(3)19(24)12-14(28)13-30-23-25-21(29)20-15-8-4-7-11-18(15)31-22(20)26-23/h5-6,9-10,12H,4,7-8,11,13H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.62 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3669937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).