4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene

C16H9N3S — CID 44551646

IUPAC4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
SMILESc1ccc2c(c1)ncc1c2[nH]c2ccc3ncsc3c21
InChIInChI=1S/C16H9N3S/c1-2-4-11-9(3-1)15-10(7-17-11)14-12(19-15)5-6-13-16(14)20-8-18-13/h1-8,19H
InChIKeyALKDFQJDQKDPPP-UHFFFAOYSA-N
MW275.34 g/mol
LogP4.48
Rot. Bonds

About 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene

4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene (PubChem CID 44551646) has the molecular formula C16H9N3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
PubChem CID44551646
Molecular FormulaC16H9N3S
Molecular Weight275.34 g/mol
Exact Mass275.05
IUPAC Name4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
SMILESc1ccc2c(c1)ncc1c2[nH]c2ccc3ncsc3c21
InChIInChI=1S/C16H9N3S/c1-2-4-11-9(3-1)15-10(7-17-11)14-12(19-15)5-6-13-16(14)20-8-18-13/h1-8,19H
InChIKeyALKDFQJDQKDPPP-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene with MolForge

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Related Compounds

(1H-Indol-5-yl)-(2-thiophen-2-yl-thieno[3,2-b]pyridin-7-yl)-amine
CID 9884654
3-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]-1H-indole
CID 711817
3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1H-indole
CID 711829
2-(4-Thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
CID 10403598
4-(1H-indol-3-ylmethyl)-1,3-thiazole
CID 11528610
2-[3-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16123360
4-[(4-ethyl-1H-indol-5-yl)amino]-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 16123589
4-[(4-methyl-1H-indol-5-yl)amino]-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 16123704
2-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16123707
2-(2-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16124248
2-[4-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 44449321
4-(1H-indol-5-ylamino)-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 44449452

Frequently Asked Questions

What is the IUPAC name of 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The IUPAC name of 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene (CID 44551646) is 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene.
What is the SMILES notation for 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The canonical SMILES for 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene is c1ccc2c(c1)ncc1c2[nH]c2ccc3ncsc3c21.
What is the InChIKey of 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The InChIKey is ALKDFQJDQKDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3S/c1-2-4-11-9(3-1)15-10(7-17-11)14-12(19-15)5-6-13-16(14)20-8-18-13/h1-8,19H.
What are the key properties of 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene has a molecular weight of 275.34 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene is sourced from PubChem (CID 44551646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).