(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one

C30H35NO4S — CID 163670557

IUPAC(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)/C(C)=C/C=C(\C)OCCN2CCCCC2)cc1
InChIInChI=1S/C30H35NO4S/c1-21(8-9-22(2)35-19-18-31-16-6-5-7-17-31)29(32)28-26-15-14-25(34-4)20-27(26)36-30(28)23-10-12-24(33-3)13-11-23/h8-15,20H,5-7,16-19H2,1-4H3/b21-8+,22-9+
InChIKeyJCDUEYBFRFGFQS-QFNQXPJWSA-N
MW505.68 g/mol
LogP7.12
Rot. Bonds10

About (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one

(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one (PubChem CID 163670557) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
PubChem CID163670557
Molecular FormulaC30H35NO4S
Molecular Weight505.68 g/mol
Exact Mass505.23
IUPAC Name(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)/C(C)=C/C=C(\C)OCCN2CCCCC2)cc1
InChIInChI=1S/C30H35NO4S/c1-21(8-9-22(2)35-19-18-31-16-6-5-7-17-31)29(32)28-26-15-14-25(34-4)20-27(26)36-30(28)23-10-12-24(33-3)13-11-23/h8-15,20H,5-7,16-19H2,1-4H3/b21-8+,22-9+
InChIKeyJCDUEYBFRFGFQS-QFNQXPJWSA-N
XLogP7.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
CID 89269734
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840
[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 22462766
[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19600514
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
1-[2-[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]thiophen-3-yl]oxyethyl]piperidine
CID 70230871

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one (CID 163670557) is (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)/C(C)=C/C=C(\C)OCCN2CCCCC2)cc1.
What is the InChIKey of (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?
The InChIKey is JCDUEYBFRFGFQS-QFNQXPJWSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-21(8-9-22(2)35-19-18-31-16-6-5-7-17-31)29(32)28-26-15-14-25(34-4)20-27(26)36-30(28)23-10-12-24(33-3)13-11-23/h8-15,20H,5-7,16-19H2,1-4H3/b21-8+,22-9+.
What are the key properties of (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?
(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one has a molecular weight of 505.68 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one is sourced from PubChem (CID 163670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).