(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C21H19N3OS — CID 110196679

IUPAC(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C21H19N3OS/c1-13-9-10-26-19(13)21(25)24-15-7-8-18(24)16-12-22-20(23-17(16)11-15)14-5-3-2-4-6-14/h2-6,9-10,12,15,18H,7-8,11H2,1H3/t15-,18+/m0/s1
InChIKeyYEDUBQOAFXDFQH-MAUKXSAKSA-N
MW361.47 g/mol
LogP4.42
Rot. Bonds2

About (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110196679) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110196679
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C21H19N3OS/c1-13-9-10-26-19(13)21(25)24-15-7-8-18(24)16-12-22-20(23-17(16)11-15)14-5-3-2-4-6-14/h2-6,9-10,12,15,18H,7-8,11H2,1H3/t15-,18+/m0/s1
InChIKeyYEDUBQOAFXDFQH-MAUKXSAKSA-N
XLogP4.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110196679) is (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is Cc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is YEDUBQOAFXDFQH-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-9-10-26-19(13)21(25)24-15-7-8-18(24)16-12-22-20(23-17(16)11-15)14-5-3-2-4-6-14/h2-6,9-10,12,15,18H,7-8,11H2,1H3/t15-,18+/m0/s1.
What are the key properties of (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 361.47 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110196679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).