6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C31H21N5O3S — CID 3930306

IUPAC6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1
InChIInChI=1S/C31H21N5O3S/c1-37-20-13-10-19(11-14-20)26-22-15-12-18-6-2-3-7-21(18)28(22)39-30-27(26)29-34-25(35-36(29)17-32-30)16-40-31-33-23-8-4-5-9-24(23)38-31/h2-15,17,26H,16H2,1H3
InChIKeyVSKWRIWBIJNQQC-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.01
Rot. Bonds5

About 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3930306) has the molecular formula C31H21N5O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID3930306
Molecular FormulaC31H21N5O3S
Molecular Weight543.61 g/mol
Exact Mass543.14
IUPAC Name6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1
InChIInChI=1S/C31H21N5O3S/c1-37-20-13-10-19(11-14-20)26-22-15-12-18-6-2-3-7-21(18)28(22)39-30-27(26)29-34-25(35-36(29)17-32-30)16-40-31-33-23-8-4-5-9-24(23)38-31/h2-15,17,26H,16H2,1H3
InChIKeyVSKWRIWBIJNQQC-UHFFFAOYSA-N
XLogP7.01
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]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 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3930306) is 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is VSKWRIWBIJNQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O3S/c1-37-20-13-10-19(11-14-20)26-22-15-12-18-6-2-3-7-21(18)28(22)39-30-27(26)29-34-25(35-36(29)17-32-30)16-40-31-33-23-8-4-5-9-24(23)38-31/h2-15,17,26H,16H2,1H3.
What are the key properties of 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 543.61 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).