10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C16H15N3O2S — CID 866629

IUPAC10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCC4)sc3nc12
InChIInChI=1S/C16H15N3O2S/c1-10-5-4-8-19-13(10)17-14-11(15(19)20)9-12(22-14)16(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyQRSBBTSUMUNAGV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.45
Rot. Bonds1

About 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 866629) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID866629
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCC4)sc3nc12
InChIInChI=1S/C16H15N3O2S/c1-10-5-4-8-19-13(10)17-14-11(15(19)20)9-12(22-14)16(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyQRSBBTSUMUNAGV-UHFFFAOYSA-N
XLogP2.45
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 866629) is 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1cccn2c(=O)c3cc(C(=O)N4CCCC4)sc3nc12.
What is the InChIKey of 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is QRSBBTSUMUNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-5-4-8-19-13(10)17-14-11(15(19)20)9-12(22-14)16(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 313.38 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 866629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).