methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate

C21H25N3O4S — CID 3663157

IUPACmethyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-20(2)10-13-14(16(22)25)18(29-15(13)21(3,4)24-20)23-17(26)11-6-8-12(9-7-11)19(27)28-5/h6-9,24H,10H2,1-5H3,(H2,22,25)(H,23,26)
InChIKeyGMWQXEYAFVANIY-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.05
Rot. Bonds4

About methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate

methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate (PubChem CID 3663157) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
PubChem CID3663157
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-20(2)10-13-14(16(22)25)18(29-15(13)21(3,4)24-20)23-17(26)11-6-8-12(9-7-11)19(27)28-5/h6-9,24H,10H2,1-5H3,(H2,22,25)(H,23,26)
InChIKeyGMWQXEYAFVANIY-UHFFFAOYSA-N
XLogP3.05
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
methyl 5,5,7,7-tetramethyl-2-(naphthalene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4072775
methyl 2-[(4-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
2-[[4-(cyclohexylmethylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 66981165
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718
methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3298606
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 98150946
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558645
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41044226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate (CID 3663157) is methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1.
What is the InChIKey of methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate?
The InChIKey is GMWQXEYAFVANIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-20(2)10-13-14(16(22)25)18(29-15(13)21(3,4)24-20)23-17(26)11-6-8-12(9-7-11)19(27)28-5/h6-9,24H,10H2,1-5H3,(H2,22,25)(H,23,26).
What are the key properties of methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate?
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate has a molecular weight of 415.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 3663157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).