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

C20H12N4O2S — CID 135471911

IUPAC2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccco4)c12)CCc1ccccc1-3
InChIInChI=1S/C20H12N4O2S/c25-19-18-17(22-24-23-19)15-14(13-6-3-9-26-13)12-8-7-10-4-1-2-5-11(10)16(12)21-20(15)27-18/h1-6,9H,7-8H2,(H,22,23,25)
InChIKeyTWCUKEKJWLGOFP-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.95
Rot. Bonds1

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

2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one (PubChem CID 135471911) has the molecular formula C20H12N4O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one.

Molecular Properties

Compound Name2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one
PubChem CID135471911
Molecular FormulaC20H12N4O2S
Molecular Weight372.41 g/mol
Exact Mass372.07
IUPAC Name2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccco4)c12)CCc1ccccc1-3
InChIInChI=1S/C20H12N4O2S/c25-19-18-17(22-24-23-19)15-14(13-6-3-9-26-13)12-8-7-10-4-1-2-5-11(10)16(12)21-20(15)27-18/h1-6,9H,7-8H2,(H,22,23,25)
InChIKeyTWCUKEKJWLGOFP-UHFFFAOYSA-N
XLogP3.95
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one?
The IUPAC name of 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one (CID 135471911) is 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one.
What is the SMILES notation for 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one?
The canonical SMILES for 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one is O=c1[nH]nnc2c1sc1nc3c(c(-c4ccco4)c12)CCc1ccccc1-3.
What is the InChIKey of 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one?
The InChIKey is TWCUKEKJWLGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2S/c25-19-18-17(22-24-23-19)15-14(13-6-3-9-26-13)12-8-7-10-4-1-2-5-11(10)16(12)21-20(15)27-18/h1-6,9H,7-8H2,(H,22,23,25).
What are the key properties of 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one?
2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one has a molecular weight of 372.41 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-10-thia-5,6,7,12-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,12,14,16,18-octaen-8-one is sourced from PubChem (CID 135471911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).