(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H20N2O2S2 — CID 1387964

IUPAC(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1
InChIInChI=1S/C19H20N2O2S2/c1-10(2)14-8-13-15(9-23-14)25-17-16(13)18(22)21(19(24)20-17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyLUHNIWUPVMFEOD-AWEZNQCLSA-N
MW372.52 g/mol
LogP4.52
Rot. Bonds2

About (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1387964) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID1387964
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1
InChIInChI=1S/C19H20N2O2S2/c1-10(2)14-8-13-15(9-23-14)25-17-16(13)18(22)21(19(24)20-17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyLUHNIWUPVMFEOD-AWEZNQCLSA-N
XLogP4.52
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1417422
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3670223
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1418795
3-methyl-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659649
7-(3-methylphenyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 5155438
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522
(12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1391172
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 23959206
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698

Frequently Asked Questions

What is the IUPAC name of (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1387964) is (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1.
What is the InChIKey of (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is LUHNIWUPVMFEOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-10(2)14-8-13-15(9-23-14)25-17-16(13)18(22)21(19(24)20-17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1.
What are the key properties of (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 372.52 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).