(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C18H20N2O2S — CID 937552

IUPAC(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCC(C)Oc1ccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1
InChIInChI=1S/C18H20N2O2S/c1-10(2)22-12-8-6-11(7-9-12)16-19-17(21)15-13-4-3-5-14(13)23-18(15)20-16/h6-10,16,20H,3-5H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyBHBKYQPJEHEHRD-MRXNPFEDSA-N
MW328.44 g/mol
LogP3.88
Rot. Bonds3

About (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 937552) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID937552
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCC(C)Oc1ccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1
InChIInChI=1S/C18H20N2O2S/c1-10(2)22-12-8-6-11(7-9-12)16-19-17(21)15-13-4-3-5-14(13)23-18(15)20-16/h6-10,16,20H,3-5H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyBHBKYQPJEHEHRD-MRXNPFEDSA-N
XLogP3.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one with MolForge

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Related Compounds

12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5146962
(2S)-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719667
2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171982630
(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937183
(5S)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931607
(5R)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931606
2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 658850
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1391329
11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3496588
(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280316
2-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3168237

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 937552) is (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is CC(C)Oc1ccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1.
What is the InChIKey of (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is BHBKYQPJEHEHRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-10(2)22-12-8-6-11(7-9-12)16-19-17(21)15-13-4-3-5-14(13)23-18(15)20-16/h6-10,16,20H,3-5H2,1-2H3,(H,19,21)/t16-/m1/s1.
What are the key properties of (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 328.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 937552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).