methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate

C17H16N2O3S — CID 98146235

IUPACmethyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc3ccccc3c12
InChIInChI=1S/C17H16N2O3S/c1-17-13(15(20)21-2)14(18-16(23)19-17)12-10-6-4-3-5-9(10)7-8-11(12)22-17/h3-8,13-14H,1-2H3,(H2,18,19,23)/t13-,14-,17-/m0/s1
InChIKeyMCJIGHRKCJOCSS-ZQIUZPCESA-N
MW328.39 g/mol
LogP2.26
Rot. Bonds1

About methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate

methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate (PubChem CID 98146235) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
PubChem CID98146235
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc3ccccc3c12
InChIInChI=1S/C17H16N2O3S/c1-17-13(15(20)21-2)14(18-16(23)19-17)12-10-6-4-3-5-9(10)7-8-11(12)22-17/h3-8,13-14H,1-2H3,(H2,18,19,23)/t13-,14-,17-/m0/s1
InChIKeyMCJIGHRKCJOCSS-ZQIUZPCESA-N
XLogP2.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate?
The IUPAC name of methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate (CID 98146235) is methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate.
What is the SMILES notation for methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate?
The canonical SMILES for methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate is COC(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc3ccccc3c12.
What is the InChIKey of methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate?
The InChIKey is MCJIGHRKCJOCSS-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-17-13(15(20)21-2)14(18-16(23)19-17)12-10-6-4-3-5-9(10)7-8-11(12)22-17/h3-8,13-14H,1-2H3,(H2,18,19,23)/t13-,14-,17-/m0/s1.
What are the key properties of methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate?
methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate is sourced from PubChem (CID 98146235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).