3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol

C26H21NOS — CID 170678552

IUPAC3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol
SMILESCc1cc(O)ccc1-c1nccc2cc3sc4cc5c(cc4c3cc12)CCCC5
InChIInChI=1S/C26H21NOS/c1-15-10-19(28)6-7-20(15)26-21-14-23-22-11-16-4-2-3-5-17(16)12-24(22)29-25(23)13-18(21)8-9-27-26/h6-14,28H,2-5H2,1H3
InChIKeyDFPUPBFEDYYYCH-UHFFFAOYSA-N
MW395.53 g/mol
LogP7.16
Rot. Bonds1

About 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol

3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol (PubChem CID 170678552) has the molecular formula C26H21NOS and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol.

Molecular Properties

Compound Name3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol
PubChem CID170678552
Molecular FormulaC26H21NOS
Molecular Weight395.53 g/mol
Exact Mass395.13
IUPAC Name3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol
SMILESCc1cc(O)ccc1-c1nccc2cc3sc4cc5c(cc4c3cc12)CCCC5
InChIInChI=1S/C26H21NOS/c1-15-10-19(28)6-7-20(15)26-21-14-23-22-11-16-4-2-3-5-17(16)12-24(22)29-25(23)13-18(21)8-9-27-26/h6-14,28H,2-5H2,1H3
InChIKeyDFPUPBFEDYYYCH-UHFFFAOYSA-N
XLogP7.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol?
The IUPAC name of 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol (CID 170678552) is 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol.
What is the SMILES notation for 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol?
The canonical SMILES for 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol is Cc1cc(O)ccc1-c1nccc2cc3sc4cc5c(cc4c3cc12)CCCC5.
What is the InChIKey of 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol?
The InChIKey is DFPUPBFEDYYYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NOS/c1-15-10-19(28)6-7-20(15)26-21-14-23-22-11-16-4-2-3-5-17(16)12-24(22)29-25(23)13-18(21)8-9-27-26/h6-14,28H,2-5H2,1H3.
What are the key properties of 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol?
3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol has a molecular weight of 395.53 g/mol, XLogP of 7.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaen-5-yl)phenol is sourced from PubChem (CID 170678552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).