12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C16H17N3OS2 — CID 92562889

IUPAC12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1ccsc1CN1CCc2nc3ccsc3c(=O)n2CC1
InChIInChI=1S/C16H17N3OS2/c1-11-3-8-21-13(11)10-18-5-2-14-17-12-4-9-22-15(12)16(20)19(14)7-6-18/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyUCDYRIPHDPZVEZ-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.89
Rot. Bonds2

About 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92562889) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92562889
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1ccsc1CN1CCc2nc3ccsc3c(=O)n2CC1
InChIInChI=1S/C16H17N3OS2/c1-11-3-8-21-13(11)10-18-5-2-14-17-12-4-9-22-15(12)16(20)19(14)7-6-18/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyUCDYRIPHDPZVEZ-UHFFFAOYSA-N
XLogP2.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92562889) is 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is Cc1ccsc1CN1CCc2nc3ccsc3c(=O)n2CC1.
What is the InChIKey of 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is UCDYRIPHDPZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11-3-8-21-13(11)10-18-5-2-14-17-12-4-9-22-15(12)16(20)19(14)7-6-18/h3-4,8-9H,2,5-7,10H2,1H3.
What are the key properties of 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 331.47 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-methylthiophen-2-yl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 92562889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).