(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C26H16N4OS — CID 40999800

IUPAC(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1
InChIInChI=1S/C26H16N4OS/c1-2-8-17(9-3-1)21-22-18-10-5-4-7-16(18)12-13-19(22)31-26-23(21)25-28-24(20-11-6-14-32-20)29-30(25)15-27-26/h1-15,21H/t21-/m1/s1
InChIKeyLYKUJNBACUZJCG-OAQYLSRUSA-N
MW432.51 g/mol
LogP6.29
Rot. Bonds2

About (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 40999800) has the molecular formula C26H16N4OS and a molecular weight of 432.51 g/mol. Its IUPAC name is (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID40999800
Molecular FormulaC26H16N4OS
Molecular Weight432.51 g/mol
Exact Mass432.10
IUPAC Name(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1
InChIInChI=1S/C26H16N4OS/c1-2-8-17(9-3-1)21-22-18-10-5-4-7-16(18)12-13-19(22)31-26-23(21)25-28-24(20-11-6-14-32-20)29-30(25)15-27-26/h1-15,21H/t21-/m1/s1
InChIKeyLYKUJNBACUZJCG-OAQYLSRUSA-N
XLogP6.29
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 40999800) is (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccs5)nc4c32)cc1.
What is the InChIKey of (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is LYKUJNBACUZJCG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H16N4OS/c1-2-8-17(9-3-1)21-22-18-10-5-4-7-16(18)12-13-19(22)31-26-23(21)25-28-24(20-11-6-14-32-20)29-30(25)15-27-26/h1-15,21H/t21-/m1/s1.
What are the key properties of (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
(2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 432.51 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-6-thiophen-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 40999800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).