5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine

C13H10N2O2S — CID 155283013

IUPAC5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine
SMILESCc1sc2nc3cc4c(cc3cc2c1N)OCO4
InChIInChI=1S/C13H10N2O2S/c1-6-12(14)8-2-7-3-10-11(17-5-16-10)4-9(7)15-13(8)18-6/h2-4H,5,14H2,1H3
InChIKeyTXTHDPVLHLZGOA-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.07
Rot. Bonds

About 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine

5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine (PubChem CID 155283013) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine.

Molecular Properties

Compound Name5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine
PubChem CID155283013
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine
SMILESCc1sc2nc3cc4c(cc3cc2c1N)OCO4
InChIInChI=1S/C13H10N2O2S/c1-6-12(14)8-2-7-3-10-11(17-5-16-10)4-9(7)15-13(8)18-6/h2-4H,5,14H2,1H3
InChIKeyTXTHDPVLHLZGOA-UHFFFAOYSA-N
XLogP3.07
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine?
The IUPAC name of 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine (CID 155283013) is 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine.
What is the SMILES notation for 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine?
The canonical SMILES for 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine is Cc1sc2nc3cc4c(cc3cc2c1N)OCO4.
What is the InChIKey of 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine?
The InChIKey is TXTHDPVLHLZGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-6-12(14)8-2-7-3-10-11(17-5-16-10)4-9(7)15-13(8)18-6/h2-4H,5,14H2,1H3.
What are the key properties of 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine?
5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine has a molecular weight of 258.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine is sourced from PubChem (CID 155283013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).