2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

C27H40N4O4S2 — CID 4682693

IUPAC2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C27H40N4O4S2/c1-16(2)14-31(15-17(3)4)37(34,35)19-11-9-18(10-12-19)24(33)29-25-21(23(28)32)20-13-26(5,6)30-27(7,8)22(20)36-25/h9-12,16-17,30H,13-15H2,1-8H3,(H2,28,32)(H,29,33)
InChIKeyXYYOGGVAOCQQSQ-UHFFFAOYSA-N
MW548.78 g/mol
LogP4.56
Rot. Bonds9

About 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4682693) has the molecular formula C27H40N4O4S2 and a molecular weight of 548.78 g/mol. Its IUPAC name is 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID4682693
Molecular FormulaC27H40N4O4S2
Molecular Weight548.78 g/mol
Exact Mass548.25
IUPAC Name2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C27H40N4O4S2/c1-16(2)14-31(15-17(3)4)37(34,35)19-11-9-18(10-12-19)24(33)29-25-21(23(28)32)20-13-26(5,6)30-27(7,8)22(20)36-25/h9-12,16-17,30H,13-15H2,1-8H3,(H2,28,32)(H,29,33)
InChIKeyXYYOGGVAOCQQSQ-UHFFFAOYSA-N
XLogP4.56
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (CID 4682693) is 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1.
What is the InChIKey of 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is XYYOGGVAOCQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S2/c1-16(2)14-31(15-17(3)4)37(34,35)19-11-9-18(10-12-19)24(33)29-25-21(23(28)32)20-13-26(5,6)30-27(7,8)22(20)36-25/h9-12,16-17,30H,13-15H2,1-8H3,(H2,28,32)(H,29,33).
What are the key properties of 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 548.78 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4682693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).