2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate

C18H17O4S2- — CID 9037408

IUPAC2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)/C=C/c2sccc2C)cc1CSCC(=O)[O-]
InChIInChI=1S/C18H18O4S2/c1-12-7-8-24-17(12)6-4-15(19)13-3-5-16(22-2)14(9-13)10-23-11-18(20)21/h3-9H,10-11H2,1-2H3,(H,20,21)/p-1/b6-4+
InChIKeyITBGDKXLFPNCIH-GQCTYLIASA-M
MW361.46 g/mol
LogP2.94
Rot. Bonds8

About 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate

2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate (PubChem CID 9037408) has the molecular formula C18H17O4S2- and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
PubChem CID9037408
Molecular FormulaC18H17O4S2-
Molecular Weight361.46 g/mol
Exact Mass361.06
IUPAC Name2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)/C=C/c2sccc2C)cc1CSCC(=O)[O-]
InChIInChI=1S/C18H18O4S2/c1-12-7-8-24-17(12)6-4-15(19)13-3-5-16(22-2)14(9-13)10-23-11-18(20)21/h3-9H,10-11H2,1-2H3,(H,20,21)/p-1/b6-4+
InChIKeyITBGDKXLFPNCIH-GQCTYLIASA-M
XLogP2.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 139071939
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6313161

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate (CID 9037408) is 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate is COc1ccc(C(=O)/C=C/c2sccc2C)cc1CSCC(=O)[O-].
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The InChIKey is ITBGDKXLFPNCIH-GQCTYLIASA-M. The full InChI is InChI=1S/C18H18O4S2/c1-12-7-8-24-17(12)6-4-15(19)13-3-5-16(22-2)14(9-13)10-23-11-18(20)21/h3-9H,10-11H2,1-2H3,(H,20,21)/p-1/b6-4+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate has a molecular weight of 361.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 9037408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).