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

C22H29N2O4S+ — CID 7135910

IUPACethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[NH+](C)C3)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-6-13-28-16-9-7-15(8-10-16)20(25)23-21-19(22(26)27-5-2)17-11-12-24(3)14-18(17)29-21/h7-10H,4-6,11-14H2,1-3H3,(H,23,25)/p+1
InChIKeyDVVRCESESALLNN-UHFFFAOYSA-O
MW417.55 g/mol
LogP2.93
Rot. Bonds8

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

ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7135910) has the molecular formula C22H29N2O4S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7135910
Molecular FormulaC22H29N2O4S+
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Nameethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[NH+](C)C3)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-6-13-28-16-9-7-15(8-10-16)20(25)23-21-19(22(26)27-5-2)17-11-12-24(3)14-18(17)29-21/h7-10H,4-6,11-14H2,1-3H3,(H,23,25)/p+1
InChIKeyDVVRCESESALLNN-UHFFFAOYSA-O
XLogP2.93
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099786
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4132520
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
ethyl 6-ethyl-2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7579246
ethyl 6-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545051
ethyl 2-[(4-ethoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973287
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7135910) is ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[NH+](C)C3)cc1.
What is the InChIKey of ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is DVVRCESESALLNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4S/c1-4-6-13-28-16-9-7-15(8-10-16)20(25)23-21-19(22(26)27-5-2)17-11-12-24(3)14-18(17)29-21/h7-10H,4-6,11-14H2,1-3H3,(H,23,25)/p+1.
What are the key properties of ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).