methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate

C12H13ClO3S — CID 177336602

IUPACmethyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
SMILESCOC(=O)c1c2c(cc(Cl)c1OC)SCCC2
InChIInChI=1S/C12H13ClO3S/c1-15-11-8(13)6-9-7(4-3-5-17-9)10(11)12(14)16-2/h6H,3-5H2,1-2H3
InChIKeyKVNCWIMGDHESCP-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.17
Rot. Bonds2

About methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate

methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate (PubChem CID 177336602) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
PubChem CID177336602
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Namemethyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
SMILESCOC(=O)c1c2c(cc(Cl)c1OC)SCCC2
InChIInChI=1S/C12H13ClO3S/c1-15-11-8(13)6-9-7(4-3-5-17-9)10(11)12(14)16-2/h6H,3-5H2,1-2H3
InChIKeyKVNCWIMGDHESCP-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
CID 171787922
7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid
CID 177336558
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
methyl 6-chloro-5-(difluoromethoxy)-2,3-dihydro-1H-indene-4-carboxylate
CID 171787737
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 171788140
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate
CID 178012838
dimethyl 4,8-dichloro-2,3,6,7-tetramethoxy-9,10-dihydroanthracene-1,5-dicarboxylate
CID 53254578
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate?
The IUPAC name of methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate (CID 177336602) is methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate?
The canonical SMILES for methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate is COC(=O)c1c2c(cc(Cl)c1OC)SCCC2.
What is the InChIKey of methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate?
The InChIKey is KVNCWIMGDHESCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-15-11-8(13)6-9-7(4-3-5-17-9)10(11)12(14)16-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate?
methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate has a molecular weight of 272.75 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate is sourced from PubChem (CID 177336602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).