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

C24H27N3O2S2 — CID 42972158

IUPAC10-(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
SMILESCC(Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)C(=O)N1CCCC1
InChIInChI=1S/C24H27N3O2S2/c1-16(22(28)26-13-5-6-14-26)30-24-25-21-20(18-10-7-11-19(18)31-21)23(29)27(24)15-12-17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3
InChIKeyCWSDVNDKKDLPJG-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 42972158) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID42972158
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name10-(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
SMILESCC(Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)C(=O)N1CCCC1
InChIInChI=1S/C24H27N3O2S2/c1-16(22(28)26-13-5-6-14-26)30-24-25-21-20(18-10-7-11-19(18)31-21)23(29)27(24)15-12-17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3
InChIKeyCWSDVNDKKDLPJG-UHFFFAOYSA-N
XLogP4.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529574
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
N-ethyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2696223
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16538650
10-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7739144
N-benzhydryl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2065055
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
10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7739141
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
(2R)-N-carbamoyl-2-[[(7S)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2580775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)C(=O)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is CWSDVNDKKDLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-16(22(28)26-13-5-6-14-26)30-24-25-21-20(18-10-7-11-19(18)31-21)23(29)27(24)15-12-17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 453.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42972158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).