N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H20N4O3S2 — CID 1246009

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3csc4c3CCCC4)cc2)n1
InChIInChI=1S/C20H20N4O3S2/c1-13-10-11-21-20(22-13)24-29(26,27)15-8-6-14(7-9-15)23-19(25)17-12-28-18-5-3-2-4-16(17)18/h6-12H,2-5H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyOHTUYLJRKOBSAP-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.78
Rot. Bonds5

About N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1246009) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1246009
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3csc4c3CCCC4)cc2)n1
InChIInChI=1S/C20H20N4O3S2/c1-13-10-11-21-20(22-13)24-29(26,27)15-8-6-14(7-9-15)23-19(25)17-12-28-18-5-3-2-4-16(17)18/h6-12H,2-5H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyOHTUYLJRKOBSAP-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1246009) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3csc4c3CCCC4)cc2)n1.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OHTUYLJRKOBSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13-10-11-21-20(22-13)24-29(26,27)15-8-6-14(7-9-15)23-19(25)17-12-28-18-5-3-2-4-16(17)18/h6-12H,2-5H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1246009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).