13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

C18H16N2OS2 — CID 931294

IUPAC13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C18H16N2OS2/c1-10(2)9-20-17(21)14-13-8-7-11-5-3-4-6-12(11)15(13)23-16(14)19-18(20)22/h3-6H,1,7-9H2,2H3,(H,19,22)
InChIKeyWRHVLMICXJFRPQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.46
Rot. Bonds2

About 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 931294) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.

Molecular Properties

Compound Name13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID931294
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C18H16N2OS2/c1-10(2)9-20-17(21)14-13-8-7-11-5-3-4-6-12(11)15(13)23-16(14)19-18(20)22/h3-6H,1,7-9H2,2H3,(H,19,22)
InChIKeyWRHVLMICXJFRPQ-UHFFFAOYSA-N
XLogP4.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The IUPAC name of 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 931294) is 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.
What is the SMILES notation for 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The canonical SMILES for 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is C=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3.
What is the InChIKey of 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is WRHVLMICXJFRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-10(2)9-20-17(21)14-13-8-7-11-5-3-4-6-12(11)15(13)23-16(14)19-18(20)22/h3-6H,1,7-9H2,2H3,(H,19,22).
What are the key properties of 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 340.47 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 931294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).