methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate

C18H13ClO5S — CID 101197013

IUPACmethyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2cccs2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C18H13ClO5S/c1-22-15(20)5-2-8-23-18-16(21)12-10-11(19)6-7-13(12)24-17(18)14-4-3-9-25-14/h2-7,9-10H,8H2,1H3/b5-2+
InChIKeyXFDPONSLRHNKMB-GORDUTHDSA-N
MW376.82 g/mol
LogP4.28
Rot. Bonds5

About methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate

methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate (PubChem CID 101197013) has the molecular formula C18H13ClO5S and a molecular weight of 376.82 g/mol. Its IUPAC name is methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate
PubChem CID101197013
Molecular FormulaC18H13ClO5S
Molecular Weight376.82 g/mol
Exact Mass376.02
IUPAC Namemethyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2cccs2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C18H13ClO5S/c1-22-15(20)5-2-8-23-18-16(21)12-10-11(19)6-7-13(12)24-17(18)14-4-3-9-25-14/h2-7,9-10H,8H2,1H3/b5-2+
InChIKeyXFDPONSLRHNKMB-GORDUTHDSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.28
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

methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
CID 11397038
2-(1-benzothiophen-2-yl)-6-chloro-3-prop-2-enoxychromen-4-one
CID 155898992
6-chloro-2-(furan-2-yl)-3-prop-2-enoxychromen-4-one
CID 101197027
6-chloro-2-(furan-2-yl)-3-[(E)-3-phenylprop-2-enoxy]chromen-4-one
CID 101197029
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
6-chloro-2-(furan-2-yl)-3-(2-oxopropoxy)chromen-4-one
CID 7747177
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxy-N-(2-fluorophenyl)acetamide
CID 21000237
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 21000460
methyl 5-[[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylate
CID 21000699

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate?
The IUPAC name of methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate (CID 101197013) is methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate is COC(=O)/C=C/COc1c(-c2cccs2)oc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate?
The InChIKey is XFDPONSLRHNKMB-GORDUTHDSA-N. The full InChI is InChI=1S/C18H13ClO5S/c1-22-15(20)5-2-8-23-18-16(21)12-10-11(19)6-7-13(12)24-17(18)14-4-3-9-25-14/h2-7,9-10H,8H2,1H3/b5-2+.
What are the key properties of methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate?
methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate has a molecular weight of 376.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate is sourced from PubChem (CID 101197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).