N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide

C23H22N2OS2 — CID 4658323

IUPACN-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C23H22N2OS2/c1-17-7-2-3-8-18(17)16-28-22-15-25(20-10-5-4-9-19(20)22)13-12-24-23(26)21-11-6-14-27-21/h2-11,14-15H,12-13,16H2,1H3,(H,24,26)
InChIKeyCBPPBXLUOPXUDN-UHFFFAOYSA-N
MW406.58 g/mol
LogP5.73
Rot. Bonds7

About N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 4658323) has the molecular formula C23H22N2OS2 and a molecular weight of 406.58 g/mol. Its IUPAC name is N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID4658323
Molecular FormulaC23H22N2OS2
Molecular Weight406.58 g/mol
Exact Mass406.12
IUPAC NameN-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C23H22N2OS2/c1-17-7-2-3-8-18(17)16-28-22-15-25(20-10-5-4-9-19(20)22)13-12-24-23(26)21-11-6-14-27-21/h2-11,14-15H,12-13,16H2,1H3,(H,24,26)
InChIKeyCBPPBXLUOPXUDN-UHFFFAOYSA-N
XLogP5.73
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide (CID 4658323) is N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide is Cc1ccccc1CSc1cn(CCNC(=O)c2cccs2)c2ccccc12.
What is the InChIKey of N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is CBPPBXLUOPXUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS2/c1-17-7-2-3-8-18(17)16-28-22-15-25(20-10-5-4-9-19(20)22)13-12-24-23(26)21-11-6-14-27-21/h2-11,14-15H,12-13,16H2,1H3,(H,24,26).
What are the key properties of N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 406.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4658323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).