1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C35H43NO4S — CID 3527640

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCOCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C35H43NO4S/c1-24-6-5-14-34(2)30(13-15-35(34,39)23-36-16-18-40-19-17-36)28-12-10-25(20-27(37)11-9-24)21-29(28)33(38)32-22-26-7-3-4-8-31(26)41-32/h3-4,6-8,10,12,21-22,27,30,37,39H,5,9,11,13-20,23H2,1-2H3
InChIKeyGZEQWHIKKNMVMO-UHFFFAOYSA-N
MW573.80 g/mol
LogP6.50
Rot. Bonds4

About 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3527640) has the molecular formula C35H43NO4S and a molecular weight of 573.80 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3527640
Molecular FormulaC35H43NO4S
Molecular Weight573.80 g/mol
Exact Mass573.29
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCOCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C35H43NO4S/c1-24-6-5-14-34(2)30(13-15-35(34,39)23-36-16-18-40-19-17-36)28-12-10-25(20-27(37)11-9-24)21-29(28)33(38)32-22-26-7-3-4-8-31(26)41-32/h3-4,6-8,10,12,21-22,27,30,37,39H,5,9,11,13-20,23H2,1-2H3
InChIKeyGZEQWHIKKNMVMO-UHFFFAOYSA-N
XLogP6.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3527640) is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCOCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is GZEQWHIKKNMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4S/c1-24-6-5-14-34(2)30(13-15-35(34,39)23-36-16-18-40-19-17-36)28-12-10-25(20-27(37)11-9-24)21-29(28)33(38)32-22-26-7-3-4-8-31(26)41-32/h3-4,6-8,10,12,21-22,27,30,37,39H,5,9,11,13-20,23H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 573.80 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3527640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).