3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole

C63H61F3N6OS3 — CID 161223540

IUPAC3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole
SMILESCCCCCC(CCCCN)C1C(c2cccs2)=Cc2ccccc21.FC(F)(F)c1ccccc1C1=Cc2ccccc2C1c1ccc(-c2nc3ccccc3[nH]2)cc1.Nc1ccc(C(=O)NSc2cccs2)cc1N
InChIInChI=1S/C29H19F3N2.C23H31NS.C11H11N3OS2/c30-29(31,32)24-10-4-3-9-22(24)23-17-20-7-1-2-8-21(20)27(23)18-13-15-19(16-14-18)28-33-25-11-5-6-12-26(25)34-28;1-2-3-4-10-18(11-7-8-15-24)23-20-13-6-5-12-19(20)17-21(23)22-14-9-16-25-22;12-8-4-3-7(6-9(8)13)11(15)14-17-10-2-1-5-16-10/h1-17,27H,(H,33,34);5-6,9,12-14,16-18,23H,2-4,7-8,10-11,15,24H2,1H3;1-6H,12-13H2,(H,14,15)
InChIKeyUXVFDOFRKFLJCK-UHFFFAOYSA-N
MW1071.42 g/mol
LogP17.00
Rot. Bonds16

About 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole

3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole (PubChem CID 161223540) has the molecular formula C63H61F3N6OS3 and a molecular weight of 1071.42 g/mol. Its IUPAC name is 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole
PubChem CID161223540
Molecular FormulaC63H61F3N6OS3
Molecular Weight1071.42 g/mol
Exact Mass1070.40
IUPAC Name3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole
SMILESCCCCCC(CCCCN)C1C(c2cccs2)=Cc2ccccc21.FC(F)(F)c1ccccc1C1=Cc2ccccc2C1c1ccc(-c2nc3ccccc3[nH]2)cc1.Nc1ccc(C(=O)NSc2cccs2)cc1N
InChIInChI=1S/C29H19F3N2.C23H31NS.C11H11N3OS2/c30-29(31,32)24-10-4-3-9-22(24)23-17-20-7-1-2-8-21(20)27(23)18-13-15-19(16-14-18)28-33-25-11-5-6-12-26(25)34-28;1-2-3-4-10-18(11-7-8-15-24)23-20-13-6-5-12-19(20)17-21(23)22-14-9-16-25-22;12-8-4-3-7(6-9(8)13)11(15)14-17-10-2-1-5-16-10/h1-17,27H,(H,33,34);5-6,9,12-14,16-18,23H,2-4,7-8,10-11,15,24H2,1H3;1-6H,12-13H2,(H,14,15)
InChIKeyUXVFDOFRKFLJCK-UHFFFAOYSA-N
XLogP17.00
TPSA135.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.42
LogP ≤ 517.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(thiophen-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192510
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192509
3-acetamido-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]benzamide
CID 44523583
N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44523855
N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-[2-(methylamino)-2-oxoethyl]benzamide
CID 44523945
3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide
CID 44523947
3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]benzamide
CID 44523948
4-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]benzene-1,4-dicarboxamide
CID 44523950
[4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone
CID 44524082
N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44524113
US9732075, Example 4.144
CID 118127077
US9732075, Example 4.160
CID 118127536

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole (CID 161223540) is 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole is CCCCCC(CCCCN)C1C(c2cccs2)=Cc2ccccc21.FC(F)(F)c1ccccc1C1=Cc2ccccc2C1c1ccc(-c2nc3ccccc3[nH]2)cc1.Nc1ccc(C(=O)NSc2cccs2)cc1N.
What is the InChIKey of 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole?
The InChIKey is UXVFDOFRKFLJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2.C23H31NS.C11H11N3OS2/c30-29(31,32)24-10-4-3-9-22(24)23-17-20-7-1-2-8-21(20)27(23)18-13-15-19(16-14-18)28-33-25-11-5-6-12-26(25)34-28;1-2-3-4-10-18(11-7-8-15-24)23-20-13-6-5-12-19(20)17-21(23)22-14-9-16-25-22;12-8-4-3-7(6-9(8)13)11(15)14-17-10-2-1-5-16-10/h1-17,27H,(H,33,34);5-6,9,12-14,16-18,23H,2-4,7-8,10-11,15,24H2,1H3;1-6H,12-13H2,(H,14,15).
What are the key properties of 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole?
3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole has a molecular weight of 1071.42 g/mol, XLogP of 17.00, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-thiophen-2-ylsulfanylbenzamide;5-(2-thiophen-2-yl-1H-inden-1-yl)decan-1-amine;2-[4-[2-[2-(trifluoromethyl)phenyl]-1H-inden-1-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 161223540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).