2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H25N3O2S2 — CID 112785326

IUPAC2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC(C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25N3O2S2/c1-3-25-22(28)19-16-9-5-7-11-18(16)30-20(19)24-23(25)29-14(2)21(27)26-13-12-15-8-4-6-10-17(15)26/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3
InChIKeyHBYMHQXVECSOOJ-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.43
Rot. Bonds4

About 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 112785326) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID112785326
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC(C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25N3O2S2/c1-3-25-22(28)19-16-9-5-7-11-18(16)30-20(19)24-23(25)29-14(2)21(27)26-13-12-15-8-4-6-10-17(15)26/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3
InChIKeyHBYMHQXVECSOOJ-UHFFFAOYSA-N
XLogP4.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
10-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42972158
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 2685504
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
N,N-dimethyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 60601674
10-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1176467
3-ethyl-7-methyl-2-[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46618999

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 112785326) is 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(SC(C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HBYMHQXVECSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-3-25-22(28)19-16-9-5-7-11-18(16)30-20(19)24-23(25)29-14(2)21(27)26-13-12-15-8-4-6-10-17(15)26/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3.
What are the key properties of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 439.61 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112785326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).