methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H27N3O3S — CID 5070168

IUPACmethyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N(C)C)cc2)sc2c1CCN(C(C)C)C2
InChIInChI=1S/C21H27N3O3S/c1-13(2)24-11-10-16-17(12-24)28-20(18(16)21(26)27-5)22-19(25)14-6-8-15(9-7-14)23(3)4/h6-9,13H,10-12H2,1-5H3,(H,22,25)
InChIKeyLZXIGMCBMFDKRM-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5070168) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID5070168
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N(C)C)cc2)sc2c1CCN(C(C)C)C2
InChIInChI=1S/C21H27N3O3S/c1-13(2)24-11-10-16-17(12-24)28-20(18(16)21(26)27-5)22-19(25)14-6-8-15(9-7-14)23(3)4/h6-9,13H,10-12H2,1-5H3,(H,22,25)
InChIKeyLZXIGMCBMFDKRM-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-bromobenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 71778286
methyl 2-[(4-methylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989548
methyl 2-(naphthalene-2-carbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4050209
methyl 2-[(3,5-dichlorobenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4201460
methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806147
methyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806159
methyl 2-(2-methylpropanoylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3324067
methyl 6-propan-2-yl-2-[(3,4,5-triethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4140834
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4996331
ethyl 2-[(4-bromobenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3331753
ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3273037
methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5070168) is methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(N(C)C)cc2)sc2c1CCN(C(C)C)C2.
What is the InChIKey of methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LZXIGMCBMFDKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13(2)24-11-10-16-17(12-24)28-20(18(16)21(26)27-5)22-19(25)14-6-8-15(9-7-14)23(3)4/h6-9,13H,10-12H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5070168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).