methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate

C17H17NO2S — CID 60991788

IUPACmethyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-20-16(19)17(18-13-7-3-2-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h2-10,18H,11-12H2,1H3
InChIKeyMHJWSPNEYLPFCD-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate

methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate (PubChem CID 60991788) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
PubChem CID60991788
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Namemethyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-20-16(19)17(18-13-7-3-2-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h2-10,18H,11-12H2,1H3
InChIKeyMHJWSPNEYLPFCD-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 60994832
4-(2-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 60994539
ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate
CID 60998110
ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate
CID 60997344
methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
CID 79848760
4-(cyclopropylamino)-2,3-dihydrothiochromene-4-carboxamide
CID 60795674
methyl 3-anilino-2-methylthiane-3-carboxylate
CID 79951242
4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 66189698
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130
[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol
CID 61048910
4-hydroxy-2,3-dihydrothiochromene-4-carboxamide
CID 62213241
methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate
CID 131526407

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate?
The IUPAC name of methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate (CID 60991788) is methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate.
What is the SMILES notation for methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate?
The canonical SMILES for methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate is COC(=O)C1(Nc2ccccc2)CCSc2ccccc21.
What is the InChIKey of methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate?
The InChIKey is MHJWSPNEYLPFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-16(19)17(18-13-7-3-2-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h2-10,18H,11-12H2,1H3.
What are the key properties of methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate?
methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate is sourced from PubChem (CID 60991788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).