methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate

C18H15ClO3S — CID 135030896

IUPACmethyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)ccc2SC1c1ccc(OC)cc1
InChIInChI=1S/C18H15ClO3S/c1-21-14-6-3-11(4-7-14)17-15(18(20)22-2)10-12-9-13(19)5-8-16(12)23-17/h3-10,17H,1-2H3
InChIKeyNXOXRPWFZLVOOU-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.75
Rot. Bonds3

About methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate

methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate (PubChem CID 135030896) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate
PubChem CID135030896
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Namemethyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)ccc2SC1c1ccc(OC)cc1
InChIInChI=1S/C18H15ClO3S/c1-21-14-6-3-11(4-7-14)17-15(18(20)22-2)10-12-9-13(19)5-8-16(12)23-17/h3-10,17H,1-2H3
InChIKeyNXOXRPWFZLVOOU-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 5702966
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449204
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449205
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 24979800
3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 2731434
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-phenylthiopropan-1-one
CID 4176195
3-(4-Chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 56665188
2-(4-Chlorophenyl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 2343197
S-(4-chlorophenyl) 4-methoxybenzenecarbothioate
CID 886434
3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 4346596
3-((4-Chlorophenyl)thio)-1-(4-methoxyphenyl)-3-(4-(methylthio)PH)-1-propanone
CID 4524299
3-[(4-Chlorophenyl)sulfonyl]-1-(4-methoxyphenyl)-1-propanone
CID 5102246

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate (CID 135030896) is methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate is COC(=O)C1=Cc2cc(Cl)ccc2SC1c1ccc(OC)cc1.
What is the InChIKey of methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate?
The InChIKey is NXOXRPWFZLVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-21-14-6-3-11(4-7-14)17-15(18(20)22-2)10-12-9-13(19)5-8-16(12)23-17/h3-10,17H,1-2H3.
What are the key properties of methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate?
methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate has a molecular weight of 346.84 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 135030896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).