methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate

C23H20ClNO5S — CID 139446735

IUPACmethyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2c3sc4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C23H20ClNO5S/c1-29-22(27)14-9-7-13(8-10-14)20-21-16(15-5-3-4-6-18(15)31-21)11-17(23(28)30-2)25(20)19(26)12-24/h3-10,17,20H,11-12H2,1-2H3/t17-,20-/m1/s1
InChIKeyNRTFBFQOBOVQKQ-YLJYHZDGSA-N
MW457.94 g/mol
LogP3.94
Rot. Bonds4

About methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate

methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate (PubChem CID 139446735) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
PubChem CID139446735
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Namemethyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2c3sc4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C23H20ClNO5S/c1-29-22(27)14-9-7-13(8-10-14)20-21-16(15-5-3-4-6-18(15)31-21)11-17(23(28)30-2)25(20)19(26)12-24/h3-10,17,20H,11-12H2,1-2H3/t17-,20-/m1/s1
InChIKeyNRTFBFQOBOVQKQ-YLJYHZDGSA-N
XLogP3.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate (CID 139446735) is methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2c3sc4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1.
What is the InChIKey of methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is NRTFBFQOBOVQKQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-29-22(27)14-9-7-13(8-10-14)20-21-16(15-5-3-4-6-18(15)31-21)11-17(23(28)30-2)25(20)19(26)12-24/h3-10,17,20H,11-12H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 457.94 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 139446735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).