methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate

C21H22ClN3O2S — CID 143141620

IUPACmethyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
SMILESCNc1cc(-c2cc(C(=O)OC)n(Sc3c(C)cc(C)cc3C)c2)c(Cl)cn1
InChIInChI=1S/C21H22ClN3O2S/c1-12-6-13(2)20(14(3)7-12)28-25-11-15(8-18(25)21(26)27-5)16-9-19(23-4)24-10-17(16)22/h6-11H,1-5H3,(H,23,24)
InChIKeyWSEQUFUEPAWZES-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.51
Rot. Bonds5

About methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate

methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate (PubChem CID 143141620) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
PubChem CID143141620
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Namemethyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
SMILESCNc1cc(-c2cc(C(=O)OC)n(Sc3c(C)cc(C)cc3C)c2)c(Cl)cn1
InChIInChI=1S/C21H22ClN3O2S/c1-12-6-13(2)20(14(3)7-12)28-25-11-15(8-18(25)21(26)27-5)16-9-19(23-4)24-10-17(16)22/h6-11H,1-5H3,(H,23,24)
InChIKeyWSEQUFUEPAWZES-UHFFFAOYSA-N
XLogP5.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 169205887
CID 169205887
methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 176610453
methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056985
methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056988
4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
CID 129116628
methyl N-(5-chloro-4-methyl-2-pyridinyl)carbamate
CID 177139769
methyl 2-(2,4-dimethylphenyl)-1H-imidazole-5-carboxylate
CID 55050767
methyl 4-chloro-6-oxo-1-pyrazin-2-ylpyridine-3-carboxylate
CID 102580034
methyl 4-chloro-3-[6-[(2-methylbenzoyl)amino]-3-pyridinyl]benzoate
CID 24775351
methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate
CID 58158937
methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
CID 25265404
methyl 1-methyl-4-(2-methylphenyl)pyrrole-2-carboxylate
CID 117222454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate (CID 143141620) is methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate is CNc1cc(-c2cc(C(=O)OC)n(Sc3c(C)cc(C)cc3C)c2)c(Cl)cn1.
What is the InChIKey of methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate?
The InChIKey is WSEQUFUEPAWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-12-6-13(2)20(14(3)7-12)28-25-11-15(8-18(25)21(26)27-5)16-9-19(23-4)24-10-17(16)22/h6-11H,1-5H3,(H,23,24).
What are the key properties of methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate?
methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate has a molecular weight of 415.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 143141620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).