ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate

C18H18Cl2N2O4S — CID 57226122

IUPACethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)S(O)(O)CCN=C2
InChIInChI=1S/C18H18Cl2N2O4S/c1-3-26-18(23)14-10(2)22-13-9-21-7-8-27(24,25)17(13)15(14)11-5-4-6-12(19)16(11)20/h4-6,9,24-25H,3,7-8H2,1-2H3
InChIKeyCNPUJYGTCJVKOG-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.08
Rot. Bonds3

About ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate

ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate (PubChem CID 57226122) has the molecular formula C18H18Cl2N2O4S and a molecular weight of 429.33 g/mol. Its IUPAC name is ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate
PubChem CID57226122
Molecular FormulaC18H18Cl2N2O4S
Molecular Weight429.33 g/mol
Exact Mass428.04
IUPAC Nameethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)S(O)(O)CCN=C2
InChIInChI=1S/C18H18Cl2N2O4S/c1-3-26-18(23)14-10(2)22-13-9-21-7-8-27(24,25)17(13)15(14)11-5-4-6-12(19)16(11)20/h4-6,9,24-25H,3,7-8H2,1-2H3
InChIKeyCNPUJYGTCJVKOG-UHFFFAOYSA-N
XLogP5.08
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
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ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232
ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 118348302
propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 21255240
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
CID 21255226
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693
2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
CID 14271878
ethyl 2-(2,3-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199087
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate?
The IUPAC name of ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate (CID 57226122) is ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate.
What is the SMILES notation for ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate?
The canonical SMILES for ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)S(O)(O)CCN=C2.
What is the InChIKey of ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate?
The InChIKey is CNPUJYGTCJVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S/c1-3-26-18(23)14-10(2)22-13-9-21-7-8-27(24,25)17(13)15(14)11-5-4-6-12(19)16(11)20/h4-6,9,24-25H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate?
ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate has a molecular weight of 429.33 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2,3-dichlorophenyl)-1,1-dihydroxy-7-methyl-2,3-dihydropyrido[2,3-f][1,4]thiazepine-8-carboxylate is sourced from PubChem (CID 57226122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).