methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C21H27N2O3S2+ — CID 7545341

IUPACmethyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2C(=O)OC)C1
InChIInChI=1S/C21H26N2O3S2/c1-4-23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)/p+1
InChIKeyDEDQBGZKKLDXFI-UHFFFAOYSA-O
MW419.59 g/mol
LogP2.92
Rot. Bonds7

About methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7545341) has the molecular formula C21H27N2O3S2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7545341
Molecular FormulaC21H27N2O3S2+
Molecular Weight419.59 g/mol
Exact Mass419.15
IUPAC Namemethyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2C(=O)OC)C1
InChIInChI=1S/C21H26N2O3S2/c1-4-23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)/p+1
InChIKeyDEDQBGZKKLDXFI-UHFFFAOYSA-O
XLogP2.92
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
ethyl 6-ethyl-2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7579246
3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
ethyl 6-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545051
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136033
ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2384402
methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733
methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5109478

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7545341) is methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is DEDQBGZKKLDXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3S2/c1-4-23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)/p+1.
What are the key properties of methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).