ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate

C21H26O3S — CID 21137925

IUPACethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)CSc2ccc(OC)cc21
InChIInChI=1S/C21H26O3S/c1-6-24-20(22)11-15(2)7-8-16-13-21(3,4)14-25-19-10-9-17(23-5)12-18(16)19/h7-13H,6,14H2,1-5H3/b8-7+,15-11+
InChIKeyCRPZGAACHLDBBK-XHBXSBNISA-N
MW358.50 g/mol
LogP5.28
Rot. Bonds5

About ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate (PubChem CID 21137925) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
PubChem CID21137925
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Nameethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)CSc2ccc(OC)cc21
InChIInChI=1S/C21H26O3S/c1-6-24-20(22)11-15(2)7-8-16-13-21(3,4)14-25-19-10-9-17(23-5)12-18(16)19/h7-13H,6,14H2,1-5H3/b8-7+,15-11+
InChIKeyCRPZGAACHLDBBK-XHBXSBNISA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid
CID 59077156
ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
CID 21137916
(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137878
ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
CID 122400603
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
CID 54436112
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl 2-(2,4-dimethoxyphenyl)iminoacetate
CID 101411260
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate (CID 21137925) is ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)CSc2ccc(OC)cc21.
What is the InChIKey of ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is CRPZGAACHLDBBK-XHBXSBNISA-N. The full InChI is InChI=1S/C21H26O3S/c1-6-24-20(22)11-15(2)7-8-16-13-21(3,4)14-25-19-10-9-17(23-5)12-18(16)19/h7-13H,6,14H2,1-5H3/b8-7+,15-11+.
What are the key properties of ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 358.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 21137925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).