10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H22N2O2S3 — CID 7876815

IUPAC10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCn1c(SCCCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H22N2O2S3/c1-2-10-22-19(24)17-13-6-3-8-15(13)27-18(17)21-20(22)26-12-4-7-14(23)16-9-5-11-25-16/h5,9,11H,2-4,6-8,10,12H2,1H3
InChIKeyYPHODSFNWQJHLU-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.17
Rot. Bonds8

About 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7876815) has the molecular formula C20H22N2O2S3 and a molecular weight of 418.61 g/mol. Its IUPAC name is 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7876815
Molecular FormulaC20H22N2O2S3
Molecular Weight418.61 g/mol
Exact Mass418.08
IUPAC Name10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCn1c(SCCCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H22N2O2S3/c1-2-10-22-19(24)17-13-6-3-8-15(13)27-18(17)21-20(22)26-12-4-7-14(23)16-9-5-11-25-16/h5,9,11H,2-4,6-8,10,12H2,1H3
InChIKeyYPHODSFNWQJHLU-UHFFFAOYSA-N
XLogP5.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-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

2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
3-methyl-2-(4-oxo-4-phenylbutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773870
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
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
10-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876927
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
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433839
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
10-[(3-bromophenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18229141

Frequently Asked Questions

What is the IUPAC name of 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7876815) is 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-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-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCCn1c(SCCCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is YPHODSFNWQJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S3/c1-2-10-22-19(24)17-13-6-3-8-15(13)27-18(17)21-20(22)26-12-4-7-14(23)16-9-5-11-25-16/h5,9,11H,2-4,6-8,10,12H2,1H3.
What are the key properties of 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 418.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7876815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).