6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22N2O2S2 — CID 2854336

IUPAC6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC(C)C3)c1
InChIInChI=1S/C22H22N2O2S2/c1-13-5-3-6-15(11-13)23-21(26)19-16-9-8-14(2)12-18(16)28-22(19)24-20(25)17-7-4-10-27-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCYLWKLKIDFJIQN-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.75
Rot. Bonds4

About 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2854336) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2854336
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC(C)C3)c1
InChIInChI=1S/C22H22N2O2S2/c1-13-5-3-6-15(11-13)23-21(26)19-16-9-8-14(2)12-18(16)28-22(19)24-20(25)17-7-4-10-27-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCYLWKLKIDFJIQN-UHFFFAOYSA-N
XLogP5.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2854336) is 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC(C)C3)c1.
What is the InChIKey of 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CYLWKLKIDFJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-13-5-3-6-15(11-13)23-21(26)19-16-9-8-14(2)12-18(16)28-22(19)24-20(25)17-7-4-10-27-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2854336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).