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

C21H27N2O5S+ — CID 7136001

IUPACmethyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[NH+](C(C)C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)23-9-8-14-17(11-23)29-20(18(14)21(25)28-5)22-19(24)13-6-7-15(26-3)16(10-13)27-4/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24)/p+1
InChIKeyALSLLAKQQOCIJQ-UHFFFAOYSA-O
MW419.52 g/mol
LogP2.15
Rot. Bonds6

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

methyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7136001) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7136001
Molecular FormulaC21H27N2O5S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Namemethyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[NH+](C(C)C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)23-9-8-14-17(11-23)29-20(18(14)21(25)28-5)22-19(24)13-6-7-15(26-3)16(10-13)27-4/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24)/p+1
InChIKeyALSLLAKQQOCIJQ-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-[(3,4-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-[(2,6-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136011
methyl 2-[(4-chlorobenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135978
2-[(3,4-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095757
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
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
methyl 2-[(2,4-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135997
methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 998624
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
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
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-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-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-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7136001) is methyl 2-[(3,4-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-[(3,4-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-[(3,4-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)c2ccc(OC)c(OC)c2)sc2c1CC[NH+](C(C)C)C2.
What is the InChIKey of methyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is ALSLLAKQQOCIJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-12(2)23-9-8-14-17(11-23)29-20(18(14)21(25)28-5)22-19(24)13-6-7-15(26-3)16(10-13)27-4/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24)/p+1.
What are the key properties of methyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
methyl 2-[(3,4-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-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7136001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).