methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate

C11H12ClNO2S — CID 20824484

IUPACmethyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)C(N)CCS2
InChIInChI=1S/C11H12ClNO2S/c1-15-11(14)6-5-10-7(4-8(6)12)9(13)2-3-16-10/h4-5,9H,2-3,13H2,1H3
InChIKeyQKMZOOSAUAZNJL-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.62
Rot. Bonds1

About methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate

methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 20824484) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID20824484
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Namemethyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)C(N)CCS2
InChIInChI=1S/C11H12ClNO2S/c1-15-11(14)6-5-10-7(4-8(6)12)9(13)2-3-16-10/h4-5,9H,2-3,13H2,1H3
InChIKeyQKMZOOSAUAZNJL-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089434
methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824497
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate
CID 131428420
methyl 2-chloro-4-fluoro-5-hydrazinylbenzoate;hydrochloride
CID 57422994
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
(4R)-4-amino-6-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69046895
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 20824484) is methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1cc2c(cc1Cl)C(N)CCS2.
What is the InChIKey of methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is QKMZOOSAUAZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-15-11(14)6-5-10-7(4-8(6)12)9(13)2-3-16-10/h4-5,9H,2-3,13H2,1H3.
What are the key properties of methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 257.74 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 20824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).