ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

C21H19Cl2N3O4S — CID 58001400

IUPACethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c23)C1
InChIInChI=1S/C21H19Cl2N3O4S/c1-3-30-21(28)26-7-6-11-16(10-26)31-19-15(29-2)5-4-12(17(11)19)20(27)25-18-13(22)8-24-9-14(18)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25,27)
InChIKeyRPQMBPKUHWTARF-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.38
Rot. Bonds4

About ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (PubChem CID 58001400) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
PubChem CID58001400
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Nameethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c23)C1
InChIInChI=1S/C21H19Cl2N3O4S/c1-3-30-21(28)26-7-6-11-16(10-26)31-19-15(29-2)5-4-12(17(11)19)20(27)25-18-13(22)8-24-9-14(18)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25,27)
InChIKeyRPQMBPKUHWTARF-UHFFFAOYSA-N
XLogP5.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
CID 11547025
ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-9-carboxamide
CID 11546231
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993383
6-O-ethyl 3-O-methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993298
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 991386
ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993535
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-9-carboxamide;hydrochloride
CID 11683670
ethyl 5-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112528240
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (CID 58001400) is ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c23)C1.
What is the InChIKey of ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is RPQMBPKUHWTARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c1-3-30-21(28)26-7-6-11-16(10-26)31-19-15(29-2)5-4-12(17(11)19)20(27)25-18-13(22)8-24-9-14(18)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 58001400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).