(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone

C18H17N3OS — CID 13301028

IUPAC(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
SMILESCCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2
InChIInChI=1S/C18H17N3OS/c1-2-23-17-13-9-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyKYWABWZINZXJAU-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.56
Rot. Bonds4

About (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone

(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone (PubChem CID 13301028) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
PubChem CID13301028
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
SMILESCCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2
InChIInChI=1S/C18H17N3OS/c1-2-23-17-13-9-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyKYWABWZINZXJAU-UHFFFAOYSA-N
XLogP3.56
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The IUPAC name of (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone (CID 13301028) is (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone.
What is the SMILES notation for (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The canonical SMILES for (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone is CCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2.
What is the InChIKey of (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The InChIKey is KYWABWZINZXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-23-17-13-9-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3.
What are the key properties of (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
(7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone has a molecular weight of 323.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone is sourced from PubChem (CID 13301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).