ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate

C21H22N2O4S2 — CID 135062295

IUPACethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)[nH]c2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C21H22N2O4S2/c1-3-27-21(24)19-16-13-23(29(25,26)15-8-6-14(2)7-9-15)11-10-17(16)22-20(19)18-5-4-12-28-18/h4-9,12,22H,3,10-11,13H2,1-2H3
InChIKeyMKBLTCGTVPQWCF-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.98
Rot. Bonds5

About ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate

ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate (PubChem CID 135062295) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate
PubChem CID135062295
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Nameethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)[nH]c2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C21H22N2O4S2/c1-3-27-21(24)19-16-13-23(29(25,26)15-8-6-14(2)7-9-15)11-10-17(16)22-20(19)18-5-4-12-28-18/h4-9,12,22H,3,10-11,13H2,1-2H3
InChIKeyMKBLTCGTVPQWCF-UHFFFAOYSA-N
XLogP3.98
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate with MolForge

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Related Compounds

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diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23825681
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
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N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18571835
diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 102237132
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2651732
ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate (CID 135062295) is ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate is CCOC(=O)c1c(-c2cccs2)[nH]c2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate?
The InChIKey is MKBLTCGTVPQWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-3-27-21(24)19-16-13-23(29(25,26)15-8-6-14(2)7-9-15)11-10-17(16)22-20(19)18-5-4-12-28-18/h4-9,12,22H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate?
ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 135062295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).