13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H18N4OS — CID 11660540

IUPAC13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-2-12-3-7-14(8-4-12)24-11-22-17-16-15(23-13-5-6-13)9-10-21-19(16)26-18(17)20(24)25/h3-4,7-11,13H,2,5-6H2,1H3,(H,21,23)
InChIKeyKZZRMKCDXGJHJT-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.13
Rot. Bonds4

About 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11660540) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11660540
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-2-12-3-7-14(8-4-12)24-11-22-17-16-15(23-13-5-6-13)9-10-21-19(16)26-18(17)20(24)25/h3-4,7-11,13H,2,5-6H2,1H3,(H,21,23)
InChIKeyKZZRMKCDXGJHJT-UHFFFAOYSA-N
XLogP4.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

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5-(4-Bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15953801
13-(4-Chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
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13-(4-Methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
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5-(4-Bromophenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11660540) is 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1.
What is the InChIKey of 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is KZZRMKCDXGJHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-12-3-7-14(8-4-12)24-11-22-17-16-15(23-13-5-6-13)9-10-21-19(16)26-18(17)20(24)25/h3-4,7-11,13H,2,5-6H2,1H3,(H,21,23).
What are the key properties of 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 362.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11660540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).