ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate

C19H24N2O3S2 — CID 23790231

IUPACethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
SMILESCCOC(=O)SCc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCC3
InChIInChI=1S/C19H24N2O3S2/c1-2-24-19(23)25-11-15-20-17-16(13-9-6-10-14(13)26-17)18(22)21(15)12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyUOGDGWSBYDNAOS-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.84
Rot. Bonds4

About ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate

ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate (PubChem CID 23790231) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate.

Molecular Properties

Compound Nameethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
PubChem CID23790231
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Nameethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
SMILESCCOC(=O)SCc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCC3
InChIInChI=1S/C19H24N2O3S2/c1-2-24-19(23)25-11-15-20-17-16(13-9-6-10-14(13)26-17)18(22)21(15)12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyUOGDGWSBYDNAOS-UHFFFAOYSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate with MolForge

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Related Compounds

ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
ethyl 6-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46810663
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030749
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
11-cyclopropyl-10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147192
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2665921
3-cyclohexyl-1-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 725510

Frequently Asked Questions

What is the IUPAC name of ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate?
The IUPAC name of ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate (CID 23790231) is ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate.
What is the SMILES notation for ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate?
The canonical SMILES for ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate is CCOC(=O)SCc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCC3.
What is the InChIKey of ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate?
The InChIKey is UOGDGWSBYDNAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-2-24-19(23)25-11-15-20-17-16(13-9-6-10-14(13)26-17)18(22)21(15)12-7-4-3-5-8-12/h12H,2-11H2,1H3.
What are the key properties of ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate?
ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate has a molecular weight of 392.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate is sourced from PubChem (CID 23790231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).