methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C26H33N3O5S2 — CID 3298606

IUPACmethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C26H33N3O5S2/c1-8-14-29(15-9-2)36(32,33)18-12-10-17(11-13-18)22(30)27-23-20(24(31)34-7)19-16-25(3,4)28-26(5,6)21(19)35-23/h8-13,28H,1-2,14-16H2,3-7H3,(H,27,30)
InChIKeyBJNLYBMVFTUQNP-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.31
Rot. Bonds9

About methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3298606) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID3298606
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC Namemethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C26H33N3O5S2/c1-8-14-29(15-9-2)36(32,33)18-12-10-17(11-13-18)22(30)27-23-20(24(31)34-7)19-16-25(3,4)28-26(5,6)21(19)35-23/h8-13,28H,1-2,14-16H2,3-7H3,(H,27,30)
InChIKeyBJNLYBMVFTUQNP-UHFFFAOYSA-N
XLogP4.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
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-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41044226
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157
4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide
CID 23793326
methyl 5,5,7,7-tetramethyl-2-(naphthalene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4072775
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
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23856517
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1.
What is the InChIKey of methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is BJNLYBMVFTUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-8-14-29(15-9-2)36(32,33)18-12-10-17(11-13-18)22(30)27-23-20(24(31)34-7)19-16-25(3,4)28-26(5,6)21(19)35-23/h8-13,28H,1-2,14-16H2,3-7H3,(H,27,30).
What are the key properties of methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3298606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).