11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H22N2O3S2 — CID 7681563

IUPAC11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H22N2O3S2/c1-23-10-9-20-17(22)15-11-5-4-8-13(11)24-16(15)19-18(20)25-14-7-3-2-6-12(14)21/h14H,2-10H2,1H3/t14-/m0/s1
InChIKeyWMUJGCNFKFKFKJ-AWEZNQCLSA-N
MW378.52 g/mol
LogP3.20
Rot. Bonds5

About 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7681563) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7681563
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H22N2O3S2/c1-23-10-9-20-17(22)15-11-5-4-8-13(11)24-16(15)19-18(20)25-14-7-3-2-6-12(14)21/h14H,2-10H2,1H3/t14-/m0/s1
InChIKeyWMUJGCNFKFKFKJ-AWEZNQCLSA-N
XLogP3.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-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

(3S)-3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]piperidine-2,6-dione
CID 99784226
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823880
10-[(1S)-2-oxocyclopentyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2678687
N-cyclopentyl-2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 7681567
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995859
N-(cyclopentylcarbamoyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2633609
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
(2R)-N-cyclopropyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7168840
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7681563) is 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-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 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COCCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is WMUJGCNFKFKFKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-23-10-9-20-17(22)15-11-5-4-8-13(11)24-16(15)19-18(20)25-14-7-3-2-6-12(14)21/h14H,2-10H2,1H3/t14-/m0/s1.
What are the key properties of 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 378.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7681563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).