1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one

C28H30N4OS — CID 58256570

IUPAC1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CC)sc2-3)cn1
InChIInChI=1S/C28H30N4OS/c1-4-9-20-15-14-19(17-29-20)26-22-11-8-12-23-28(34-25(30-23)16-21(33)5-2)27(22)32(31-26)24-13-7-6-10-18(24)3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyNQGCGTYHPRUYBV-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.33
Rot. Bonds7

About 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one

1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one (PubChem CID 58256570) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one
PubChem CID58256570
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CC)sc2-3)cn1
InChIInChI=1S/C28H30N4OS/c1-4-9-20-15-14-19(17-29-20)26-22-11-8-12-23-28(34-25(30-23)16-21(33)5-2)27(22)32(31-26)24-13-7-6-10-18(24)3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyNQGCGTYHPRUYBV-UHFFFAOYSA-N
XLogP6.33
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one with MolForge

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Related Compounds

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CID 29258917
CID 29258917
CID 31054404
CID 31054404
CID 49764641
CID 49764641
CID 58095147
CID 58095147
CID 58095192
CID 58095192
CID 58164590
CID 58164590
CID 58256584
CID 58256584
CID 58256625
CID 58256625
CID 58256628
CID 58256628
CID 58256658
CID 58256658
CID 58256664
CID 58256664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?
The IUPAC name of 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one (CID 58256570) is 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one.
What is the SMILES notation for 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?
The canonical SMILES for 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CC)sc2-3)cn1.
What is the InChIKey of 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?
The InChIKey is NQGCGTYHPRUYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-4-9-20-15-14-19(17-29-20)26-22-11-8-12-23-28(34-25(30-23)16-21(33)5-2)27(22)32(31-26)24-13-7-6-10-18(24)3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3.
What are the key properties of 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?
1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one has a molecular weight of 470.64 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one is sourced from PubChem (CID 58256570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).