11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C25H18N4O3S — CID 1224221

IUPAC11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H18N4O3S/c1-30-17-9-5-15(6-10-17)20-21-24-27-23(19-4-3-13-33-19)28-29(24)14-26-25(21)32-22(20)16-7-11-18(31-2)12-8-16/h3-14H,1-2H3
InChIKeyVOTNETAFJCXFNM-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.95
Rot. Bonds5

About 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1224221) has the molecular formula C25H18N4O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1224221
Molecular FormulaC25H18N4O3S
Molecular Weight454.51 g/mol
Exact Mass454.11
IUPAC Name11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H18N4O3S/c1-30-17-9-5-15(6-10-17)20-21-24-27-23(19-4-3-13-33-19)28-29(24)14-26-25(21)32-22(20)16-7-11-18(31-2)12-8-16/h3-14H,1-2H3
InChIKeyVOTNETAFJCXFNM-UHFFFAOYSA-N
XLogP5.95
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1224221) is 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is VOTNETAFJCXFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3S/c1-30-17-9-5-15(6-10-17)20-21-24-27-23(19-4-3-13-33-19)28-29(24)14-26-25(21)32-22(20)16-7-11-18(31-2)12-8-16/h3-14H,1-2H3.
What are the key properties of 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 454.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-bis(4-methoxyphenyl)-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 1224221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).