N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide

C25H25N3O2S2 — CID 5211085

IUPACN-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c1C
InChIInChI=1S/C25H25N3O2S2/c1-17-7-5-9-20(18(17)2)27-24(29)16-32-23-15-28(21-10-4-3-8-19(21)23)13-12-26-25(30)22-11-6-14-31-22/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeySMIBZHRBDNKIMW-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.48
Rot. Bonds8

About N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 5211085) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID5211085
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC NameN-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c1C
InChIInChI=1S/C25H25N3O2S2/c1-17-7-5-9-20(18(17)2)27-24(29)16-32-23-15-28(21-10-4-3-8-19(21)23)13-12-26-25(30)22-11-6-14-31-22/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeySMIBZHRBDNKIMW-UHFFFAOYSA-N
XLogP5.48
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide (CID 5211085) is N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide is Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)c1C.
What is the InChIKey of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is SMIBZHRBDNKIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-17-7-5-9-20(18(17)2)27-24(29)16-32-23-15-28(21-10-4-3-8-19(21)23)13-12-26-25(30)22-11-6-14-31-22/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 5211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).