N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C26H24N2OS2 — CID 110503293

IUPACN-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3scc(C(C)(C)C)c3C#N)sc3ccccc23)cc1
InChIInChI=1S/C26H24N2OS2/c1-16-9-11-17(12-10-16)13-19-18-7-5-6-8-22(18)31-23(19)24(29)28-25-20(14-27)21(15-30-25)26(2,3)4/h5-12,15H,13H2,1-4H3,(H,28,29)
InChIKeyDMTODZJNQUSECN-UHFFFAOYSA-N
MW444.63 g/mol
LogP7.28
Rot. Bonds4

About N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110503293) has the molecular formula C26H24N2OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110503293
Molecular FormulaC26H24N2OS2
Molecular Weight444.63 g/mol
Exact Mass444.13
IUPAC NameN-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3scc(C(C)(C)C)c3C#N)sc3ccccc23)cc1
InChIInChI=1S/C26H24N2OS2/c1-16-9-11-17(12-10-16)13-19-18-7-5-6-8-22(18)31-23(19)24(29)28-25-20(14-27)21(15-30-25)26(2,3)4/h5-12,15H,13H2,1-4H3,(H,28,29)
InChIKeyDMTODZJNQUSECN-UHFFFAOYSA-N
XLogP7.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110497011
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110503293) is N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3scc(C(C)(C)C)c3C#N)sc3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DMTODZJNQUSECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS2/c1-16-9-11-17(12-10-16)13-19-18-7-5-6-8-22(18)31-23(19)24(29)28-25-20(14-27)21(15-30-25)26(2,3)4/h5-12,15H,13H2,1-4H3,(H,28,29).
What are the key properties of N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110503293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).