methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H25N3O6S — CID 7589029

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H25N3O6S/c1-6-27-16(24)19-13(22)12-10-7-8-21(17(25)26-5)9-11(10)28-14(12)20-15(23)18(2,3)4/h6-9H2,1-5H3,(H,20,23)(H,19,22,24)
InChIKeyQXCZIPBCSVIDRH-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.74
Rot. Bonds3

About methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 7589029) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID7589029
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H25N3O6S/c1-6-27-16(24)19-13(22)12-10-7-8-21(17(25)26-5)9-11(10)28-14(12)20-15(23)18(2,3)4/h6-9H2,1-5H3,(H,20,23)(H,19,22,24)
InChIKeyQXCZIPBCSVIDRH-UHFFFAOYSA-N
XLogP2.74
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 3-carbamoyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588867
methyl 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3637851
ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5075104
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861122
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4124632
methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993828
3-O-ethyl 6-O-methyl 2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018037
ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 7589029) is methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QXCZIPBCSVIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-6-27-16(24)19-13(22)12-10-7-8-21(17(25)26-5)9-11(10)28-14(12)20-15(23)18(2,3)4/h6-9H2,1-5H3,(H,20,23)(H,19,22,24).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 7589029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).