2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione

C21H13N3OS3 — CID 10740779

IUPAC2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione
SMILESS=c1[nH]c(=S)c2sc3nc4c(c(-c5ccco5)c3c2[nH]1)CCc1ccccc1-4
InChIInChI=1S/C21H13N3OS3/c26-19-18-17(23-21(27)24-19)15-14(13-6-3-9-25-13)12-8-7-10-4-1-2-5-11(10)16(12)22-20(15)28-18/h1-6,9H,7-8H2,(H2,23,24,26,27)
InChIKeyQWPYJFSTZBRDMY-UHFFFAOYSA-N
MW419.56 g/mol
LogP6.59
Rot. Bonds1

About 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione

2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione (PubChem CID 10740779) has the molecular formula C21H13N3OS3 and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione.

Molecular Properties

Compound Name2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione
PubChem CID10740779
Molecular FormulaC21H13N3OS3
Molecular Weight419.56 g/mol
Exact Mass419.02
IUPAC Name2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione
SMILESS=c1[nH]c(=S)c2sc3nc4c(c(-c5ccco5)c3c2[nH]1)CCc1ccccc1-4
InChIInChI=1S/C21H13N3OS3/c26-19-18-17(23-21(27)24-19)15-14(13-6-3-9-25-13)12-8-7-10-4-1-2-5-11(10)16(12)22-20(15)28-18/h1-6,9H,7-8H2,(H2,23,24,26,27)
InChIKeyQWPYJFSTZBRDMY-UHFFFAOYSA-N
XLogP6.59
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione?
The IUPAC name of 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione (CID 10740779) is 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione.
What is the SMILES notation for 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione?
The canonical SMILES for 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione is S=c1[nH]c(=S)c2sc3nc4c(c(-c5ccco5)c3c2[nH]1)CCc1ccccc1-4.
What is the InChIKey of 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione?
The InChIKey is QWPYJFSTZBRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3OS3/c26-19-18-17(23-21(27)24-19)15-14(13-6-3-9-25-13)12-8-7-10-4-1-2-5-11(10)16(12)22-20(15)28-18/h1-6,9H,7-8H2,(H2,23,24,26,27).
What are the key properties of 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione?
2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione has a molecular weight of 419.56 g/mol, XLogP of 6.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-10-thia-5,7,12-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),12,14,16,18-heptaene-6,8-dithione is sourced from PubChem (CID 10740779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).