13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

C19H19N3S — CID 169279463

IUPAC13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1csc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c1
InChIInChI=1S/C19H19N3S/c1-2-15(23-7-1)19-17-11-4-3-10(8-11)16(17)18-12-9-20-22-13(12)5-6-14(18)21-19/h1-2,5-7,9-11,16-17,19,21H,3-4,8H2,(H,20,22)
InChIKeyQVAQREHAAXADRM-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.92
Rot. Bonds1

About 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (PubChem CID 169279463) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.

Molecular Properties

Compound Name13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
PubChem CID169279463
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1csc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c1
InChIInChI=1S/C19H19N3S/c1-2-15(23-7-1)19-17-11-4-3-10(8-11)16(17)18-12-9-20-22-13(12)5-6-14(18)21-19/h1-2,5-7,9-11,16-17,19,21H,3-4,8H2,(H,20,22)
InChIKeyQVAQREHAAXADRM-UHFFFAOYSA-N
XLogP4.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424

Frequently Asked Questions

What is the IUPAC name of 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The IUPAC name of 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (CID 169279463) is 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.
What is the SMILES notation for 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The canonical SMILES for 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is c1csc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c1.
What is the InChIKey of 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The InChIKey is QVAQREHAAXADRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-2-15(23-7-1)19-17-11-4-3-10(8-11)16(17)18-12-9-20-22-13(12)5-6-14(18)21-19/h1-2,5-7,9-11,16-17,19,21H,3-4,8H2,(H,20,22).
What are the key properties of 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene has a molecular weight of 321.45 g/mol, XLogP of 4.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is sourced from PubChem (CID 169279463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).