(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

C14H16N4OS3 — CID 1419244

IUPAC(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESCSc1nc2sc3c(c2c2n[nH]c(=S)n12)C[C@H](C(C)C)OC3
InChIInChI=1S/C14H16N4OS3/c1-6(2)8-4-7-9(5-19-8)22-12-10(7)11-16-17-13(20)18(11)14(15-12)21-3/h6,8H,4-5H2,1-3H3,(H,17,20)/t8-/m1/s1
InChIKeyUZEXKZICLLMMGK-MRVPVSSYSA-N
MW352.51 g/mol
LogP3.82
Rot. Bonds2

About (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (PubChem CID 1419244) has the molecular formula C14H16N4OS3 and a molecular weight of 352.51 g/mol. Its IUPAC name is (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.

Molecular Properties

Compound Name(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
PubChem CID1419244
Molecular FormulaC14H16N4OS3
Molecular Weight352.51 g/mol
Exact Mass352.05
IUPAC Name(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESCSc1nc2sc3c(c2c2n[nH]c(=S)n12)C[C@H](C(C)C)OC3
InChIInChI=1S/C14H16N4OS3/c1-6(2)8-4-7-9(5-19-8)22-12-10(7)11-16-17-13(20)18(11)14(15-12)21-3/h6,8H,4-5H2,1-3H3,(H,17,20)/t8-/m1/s1
InChIKeyUZEXKZICLLMMGK-MRVPVSSYSA-N
XLogP3.82
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione with MolForge

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Related Compounds

(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1384451
13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
CID 948058
3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 4673441
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 949306
(12R)-7-benzyl-3-methylsulfanyl-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 1386016
5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-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 4258011
2-[(4-cyclohexyl-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]acetamide
CID 3838194
2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
CID 1405157
2-[(3-oxo-4-phenyl-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]acetamide
CID 3406463
(12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1416227

Frequently Asked Questions

What is the IUPAC name of (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The IUPAC name of (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (CID 1419244) is (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.
What is the SMILES notation for (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The canonical SMILES for (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is CSc1nc2sc3c(c2c2n[nH]c(=S)n12)C[C@H](C(C)C)OC3.
What is the InChIKey of (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The InChIKey is UZEXKZICLLMMGK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16N4OS3/c1-6(2)8-4-7-9(5-19-8)22-12-10(7)11-16-17-13(20)18(11)14(15-12)21-3/h6,8H,4-5H2,1-3H3,(H,17,20)/t8-/m1/s1.
What are the key properties of (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
(14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione has a molecular weight of 352.51 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is sourced from PubChem (CID 1419244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).