10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H19N3O2S2 — CID 17444216

IUPAC10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)n1c(SCC(=O)c2ccc[nH]2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H19N3O2S2/c1-10(2)21-17(23)15-11-5-3-7-14(11)25-16(15)20-18(21)24-9-13(22)12-6-4-8-19-12/h4,6,8,10,19H,3,5,7,9H2,1-2H3
InChIKeyCJIGTKHYQFRTEO-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.83
Rot. Bonds5

About 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 17444216) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID17444216
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)n1c(SCC(=O)c2ccc[nH]2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H19N3O2S2/c1-10(2)21-17(23)15-11-5-3-7-14(11)25-16(15)20-18(21)24-9-13(22)12-6-4-8-19-12/h4,6,8,10,19H,3,5,7,9H2,1-2H3
InChIKeyCJIGTKHYQFRTEO-UHFFFAOYSA-N
XLogP3.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-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-(3-methylphenyl)-2-[(4-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2363423
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783305
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
(2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide
CID 25490322
10-[2-(1H-indol-3-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 40948743
10-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876997
propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133
11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
CID 145041596
3-(2-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3416537
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7739052
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424

Frequently Asked Questions

What is the IUPAC name of 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 17444216) is 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-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-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)n1c(SCC(=O)c2ccc[nH]2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is CJIGTKHYQFRTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-10(2)21-17(23)15-11-5-3-7-14(11)25-16(15)20-18(21)24-9-13(22)12-6-4-8-19-12/h4,6,8,10,19H,3,5,7,9H2,1-2H3.
What are the key properties of 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 373.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 17444216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).