(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one

C29H33NO5S — CID 121461511

IUPAC(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one
SMILESC/C=C(\C=C/C(C)C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)OC1CN(CCCOC)C1
InChIInChI=1S/C29H33NO5S/c1-4-23(35-24-17-30(18-24)14-5-15-34-3)12-6-19(2)28(33)27-25-13-11-22(32)16-26(25)36-29(27)20-7-9-21(31)10-8-20/h4,6-13,16,19,24,31-32H,5,14-15,17-18H2,1-3H3/b12-6-,23-4+
InChIKeyMHZBCHAFCXSMFJ-XPVSQSLNSA-N
MW507.65 g/mol
LogP6.00
Rot. Bonds11

About (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one

(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one (PubChem CID 121461511) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one
PubChem CID121461511
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one
SMILESC/C=C(\C=C/C(C)C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)OC1CN(CCCOC)C1
InChIInChI=1S/C29H33NO5S/c1-4-23(35-24-17-30(18-24)14-5-15-34-3)12-6-19(2)28(33)27-25-13-11-22(32)16-26(25)36-29(27)20-7-9-21(31)10-8-20/h4,6-13,16,19,24,31-32H,5,14-15,17-18H2,1-3H3/b12-6-,23-4+
InChIKeyMHZBCHAFCXSMFJ-XPVSQSLNSA-N
XLogP6.00
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one?
The IUPAC name of (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one (CID 121461511) is (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one is C/C=C(\C=C/C(C)C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)OC1CN(CCCOC)C1.
What is the InChIKey of (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one?
The InChIKey is MHZBCHAFCXSMFJ-XPVSQSLNSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-4-23(35-24-17-30(18-24)14-5-15-34-3)12-6-19(2)28(33)27-25-13-11-22(32)16-26(25)36-29(27)20-7-9-21(31)10-8-20/h4,6-13,16,19,24,31-32H,5,14-15,17-18H2,1-3H3/b12-6-,23-4+.
What are the key properties of (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one?
(3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one has a molecular weight of 507.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-[1-(3-methoxypropyl)azetidin-3-yl]oxy-2-methylhepta-3,5-dien-1-one is sourced from PubChem (CID 121461511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).