3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene

C30H24OS2 — CID 123611828

IUPAC3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene
SMILESCc1ccc(C23OC(c4ccc(C)s4)(C4C=CC=CC42)C2c4cccc5cccc(c45)C23)s1
InChIInChI=1S/C30H24OS2/c1-17-13-15-24(32-17)29-22-11-3-4-12-23(22)30(31-29,25-16-14-18(2)33-25)28-21-10-6-8-19-7-5-9-20(26(19)21)27(28)29/h3-16,22-23,27-28H,1-2H3
InChIKeyIGXHTJRGXPUSQE-UHFFFAOYSA-N
MW464.66 g/mol
LogP7.95
Rot. Bonds2

About 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene

3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene (PubChem CID 123611828) has the molecular formula C30H24OS2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene.

Molecular Properties

Compound Name3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene
PubChem CID123611828
Molecular FormulaC30H24OS2
Molecular Weight464.66 g/mol
Exact Mass464.13
IUPAC Name3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene
SMILESCc1ccc(C23OC(c4ccc(C)s4)(C4C=CC=CC42)C2c4cccc5cccc(c45)C23)s1
InChIInChI=1S/C30H24OS2/c1-17-13-15-24(32-17)29-22-11-3-4-12-23(22)30(31-29,25-16-14-18(2)33-25)28-21-10-6-8-19-7-5-9-20(26(19)21)27(28)29/h3-16,22-23,27-28H,1-2H3
InChIKeyIGXHTJRGXPUSQE-UHFFFAOYSA-N
XLogP7.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene?
The IUPAC name of 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene (CID 123611828) is 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene.
What is the SMILES notation for 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene?
The canonical SMILES for 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene is Cc1ccc(C23OC(c4ccc(C)s4)(C4C=CC=CC42)C2c4cccc5cccc(c45)C23)s1.
What is the InChIKey of 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene?
The InChIKey is IGXHTJRGXPUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24OS2/c1-17-13-15-24(32-17)29-22-11-3-4-12-23(22)30(31-29,25-16-14-18(2)33-25)28-21-10-6-8-19-7-5-9-20(26(19)21)27(28)29/h3-16,22-23,27-28H,1-2H3.
What are the key properties of 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene?
3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene has a molecular weight of 464.66 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(5-methylthiophen-2-yl)-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),5,7,12,14,16(20),17-heptaene is sourced from PubChem (CID 123611828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).