N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C20H20N4O3S2 — CID 16608865

IUPACN-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H20N4O3S2/c25-19(18-13-14-5-2-1-3-6-17(14)28-18)23-15-7-9-16(10-8-15)29(26,27)24-20-21-11-4-12-22-20/h4,7-13H,1-3,5-6H2,(H,23,25)(H,21,22,24)
InChIKeyOQPXFHUCXXRYLU-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.86
Rot. Bonds5

About N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 16608865) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID16608865
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H20N4O3S2/c25-19(18-13-14-5-2-1-3-6-17(14)28-18)23-15-7-9-16(10-8-15)29(26,27)24-20-21-11-4-12-22-20/h4,7-13H,1-3,5-6H2,(H,23,25)(H,21,22,24)
InChIKeyOQPXFHUCXXRYLU-UHFFFAOYSA-N
XLogP3.86
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 25043320
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
5-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 26912608
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7948713
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
CID 119252527
N-[4-(2-chloroethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114299179
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 16608865) is N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is OQPXFHUCXXRYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-19(18-13-14-5-2-1-3-6-17(14)28-18)23-15-7-9-16(10-8-15)29(26,27)24-20-21-11-4-12-22-20/h4,7-13H,1-3,5-6H2,(H,23,25)(H,21,22,24).
What are the key properties of N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 16608865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).