10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H22N2O5S2 — CID 17471413

IUPAC10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCC(O)COCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H22N2O5S2/c1-23-20(25)18-14-3-2-4-17(14)30-19(18)22-21(23)29-10-13(24)9-26-8-12-5-6-15-16(7-12)28-11-27-15/h5-7,13,24H,2-4,8-11H2,1H3
InChIKeyWKLCORACEYZHKD-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.88
Rot. Bonds7

About 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 17471413) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID17471413
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCC(O)COCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H22N2O5S2/c1-23-20(25)18-14-3-2-4-17(14)30-19(18)22-21(23)29-10-13(24)9-26-8-12-5-6-15-16(7-12)28-11-27-15/h5-7,13,24H,2-4,8-11H2,1H3
InChIKeyWKLCORACEYZHKD-UHFFFAOYSA-N
XLogP2.88
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 31569976
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
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-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-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]acetamide
CID 37059220
1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 42896378
N-benzyl-N-ethyl-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]acetamide
CID 37059286
11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 60524129
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339

Frequently Asked Questions

What is the IUPAC name of 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 17471413) is 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-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-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCC(O)COCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is WKLCORACEYZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-23-20(25)18-14-3-2-4-17(14)30-19(18)22-21(23)29-10-13(24)9-26-8-12-5-6-15-16(7-12)28-11-27-15/h5-7,13,24H,2-4,8-11H2,1H3.
What are the key properties of 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 446.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 17471413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).