15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C32H20N2OS — CID 156501466

IUPAC15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccccc5ccc4n23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-22-14-10-21(11-15-22)27-18-25-29-23-8-4-2-6-19(23)13-17-28(29)36-31(25)32-33-30-24-9-5-3-7-20(24)12-16-26(30)34(27)32/h2-18H,1H3
InChIKeyVZJDFTAGPPRVDD-UHFFFAOYSA-N
MW480.59 g/mol
LogP8.84
Rot. Bonds2

About 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 156501466) has the molecular formula C32H20N2OS and a molecular weight of 480.59 g/mol. Its IUPAC name is 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID156501466
Molecular FormulaC32H20N2OS
Molecular Weight480.59 g/mol
Exact Mass480.13
IUPAC Name15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccccc5ccc4n23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-22-14-10-21(11-15-22)27-18-25-29-23-8-4-2-6-19(23)13-17-28(29)36-31(25)32-33-30-24-9-5-3-7-20(24)12-16-26(30)34(27)32/h2-18H,1H3
InChIKeyVZJDFTAGPPRVDD-UHFFFAOYSA-N
XLogP8.84
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 156501466) is 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is COc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccccc5ccc4n23)cc1.
What is the InChIKey of 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is VZJDFTAGPPRVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2OS/c1-35-22-14-10-21(11-15-22)27-18-25-29-23-8-4-2-6-19(23)13-17-28(29)36-31(25)32-33-30-24-9-5-3-7-20(24)12-16-26(30)34(27)32/h2-18H,1H3.
What are the key properties of 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 480.59 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 156501466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).