1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C33H37N3O3S2 — CID 4246701

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CSc1ncn[nH]1
InChIInChI=1S/C33H37N3O3S2/c1-29-10-7-21(37)16-31(29)13-14-33(22(17-31)27(38)24-15-20-5-3-4-6-23(20)41-24)25(29)8-11-30(2)26(33)9-12-32(30,39)18-40-28-34-19-35-36-28/h3-6,13-15,17,19,21,25-26,37,39H,7-12,16,18H2,1-2H3,(H,34,35,36)
InChIKeyBUZJIDFRGNKLDC-UHFFFAOYSA-N
MW587.81 g/mol
LogP6.59
Rot. Bonds5

About 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4246701) has the molecular formula C33H37N3O3S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID4246701
Molecular FormulaC33H37N3O3S2
Molecular Weight587.81 g/mol
Exact Mass587.23
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CSc1ncn[nH]1
InChIInChI=1S/C33H37N3O3S2/c1-29-10-7-21(37)16-31(29)13-14-33(22(17-31)27(38)24-15-20-5-3-4-6-23(20)41-24)25(29)8-11-30(2)26(33)9-12-32(30,39)18-40-28-34-19-35-36-28/h3-6,13-15,17,19,21,25-26,37,39H,7-12,16,18H2,1-2H3,(H,34,35,36)
InChIKeyBUZJIDFRGNKLDC-UHFFFAOYSA-N
XLogP6.59
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4246701) is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CSc1ncn[nH]1.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is BUZJIDFRGNKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S2/c1-29-10-7-21(37)16-31(29)13-14-33(22(17-31)27(38)24-15-20-5-3-4-6-23(20)41-24)25(29)8-11-30(2)26(33)9-12-32(30,39)18-40-28-34-19-35-36-28/h3-6,13-15,17,19,21,25-26,37,39H,7-12,16,18H2,1-2H3,(H,34,35,36).
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 587.81 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4246701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).