(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C19H15ClO2S2 — CID 7721548

IUPAC(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCSc1ccc(COC(=O)/C=C/c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H15ClO2S2/c1-23-14-8-6-13(7-9-14)12-22-18(21)11-10-17-19(20)15-4-2-3-5-16(15)24-17/h2-11H,12H2,1H3/b11-10+
InChIKeyQKMICLQUDPNGIY-ZHACJKMWSA-N
MW374.91 g/mol
LogP6.03
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721548) has the molecular formula C19H15ClO2S2 and a molecular weight of 374.91 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721548
Molecular FormulaC19H15ClO2S2
Molecular Weight374.91 g/mol
Exact Mass374.02
IUPAC Name(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCSc1ccc(COC(=O)/C=C/c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H15ClO2S2/c1-23-14-8-6-13(7-9-14)12-22-18(21)11-10-17-19(20)15-4-2-3-5-16(15)24-17/h2-11H,12H2,1H3/b11-10+
InChIKeyQKMICLQUDPNGIY-ZHACJKMWSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721548) is (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CSc1ccc(COC(=O)/C=C/c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is QKMICLQUDPNGIY-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15ClO2S2/c1-23-14-8-6-13(7-9-14)12-22-18(21)11-10-17-19(20)15-4-2-3-5-16(15)24-17/h2-11H,12H2,1H3/b11-10+.
What are the key properties of (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 374.91 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).