methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C21H27N2O5S+ — CID 7136011

IUPACmethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CC[NH+](C(C)C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)23-10-9-13-16(11-23)29-20(17(13)21(25)28-5)22-19(24)18-14(26-3)7-6-8-15(18)27-4/h6-8,12H,9-11H2,1-5H3,(H,22,24)/p+1
InChIKeyRAENKLCZKNROCE-UHFFFAOYSA-O
MW419.52 g/mol
LogP2.15
Rot. Bonds6

About methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7136011) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7136011
Molecular FormulaC21H27N2O5S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CC[NH+](C(C)C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)23-10-9-13-16(11-23)29-20(17(13)21(25)28-5)22-19(24)18-14(26-3)7-6-8-15(18)27-4/h6-8,12H,9-11H2,1-5H3,(H,22,24)/p+1
InChIKeyRAENKLCZKNROCE-UHFFFAOYSA-O
XLogP2.15
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-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-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136001
methyl 2-[(4-chlorobenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135978
methyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136073
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7565041
methyl 2-[(2,4-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135997
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
ethyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7095654
2-[(2-naphthalen-1-ylacetyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095840
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 40855480
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7136011) is methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CC[NH+](C(C)C)C2.
What is the InChIKey of methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is RAENKLCZKNROCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-12(2)23-10-9-13-16(11-23)29-20(17(13)21(25)28-5)22-19(24)18-14(26-3)7-6-8-15(18)27-4/h6-8,12H,9-11H2,1-5H3,(H,22,24)/p+1.
What are the key properties of methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7136011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).