ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C27H40ClN3O7S2 — CID 18558645

IUPACethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl
InChIInChI=1S/C27H39N3O7S2.ClH/c1-8-37-25(32)21-20-17-26(2,3)29-27(4,5)22(20)38-24(21)28-23(31)18-9-11-19(12-10-18)39(33,34)30(13-15-35-6)14-16-36-7;/h9-12,29H,8,13-17H2,1-7H3,(H,28,31);1H
InChIKeyKJMGFNZRIBRVMC-UHFFFAOYSA-N
MW618.22 g/mol
LogP4.04
Rot. Bonds12

About ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 18558645) has the molecular formula C27H40ClN3O7S2 and a molecular weight of 618.22 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID18558645
Molecular FormulaC27H40ClN3O7S2
Molecular Weight618.22 g/mol
Exact Mass617.20
IUPAC Nameethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl
InChIInChI=1S/C27H39N3O7S2.ClH/c1-8-37-25(32)21-20-17-26(2,3)29-27(4,5)22(20)38-24(21)28-23(31)18-9-11-19(12-10-18)39(33,34)30(13-15-35-6)14-16-36-7;/h9-12,29H,8,13-17H2,1-7H3,(H,28,31);1H
InChIKeyKJMGFNZRIBRVMC-UHFFFAOYSA-N
XLogP4.04
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
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 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 93472601
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41028465
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
methyl 2-[(4-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of 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) is ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl.
What is the InChIKey of ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is KJMGFNZRIBRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O7S2.ClH/c1-8-37-25(32)21-20-17-26(2,3)29-27(4,5)22(20)38-24(21)28-23(31)18-9-11-19(12-10-18)39(33,34)30(13-15-35-6)14-16-36-7;/h9-12,29H,8,13-17H2,1-7H3,(H,28,31);1H.
What are the key properties of ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 618.22 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 18558645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).