ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate

C23H31N3O3S2 — CID 178027388

IUPACethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
SMILESCCOC(=O)CC1(NS(=O)C(C)(C)C)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C23H31N3O3S2/c1-7-29-19(27)13-23(25-31(28)22(4,5)6)12-8-9-18-20(23)17(14-24)21(30-18)26-15(2)10-11-16(26)3/h10-11,25H,7-9,12-13H2,1-6H3
InChIKeyLZAQCAMBBZKIEF-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.56
Rot. Bonds6

About ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate

ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate (PubChem CID 178027388) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
PubChem CID178027388
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Nameethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
SMILESCCOC(=O)CC1(NS(=O)C(C)(C)C)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C23H31N3O3S2/c1-7-29-19(27)13-23(25-31(28)22(4,5)6)12-8-9-18-20(23)17(14-24)21(30-18)26-15(2)10-11-16(26)3/h10-11,25H,7-9,12-13H2,1-6H3
InChIKeyLZAQCAMBBZKIEF-UHFFFAOYSA-N
XLogP4.56
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate with MolForge

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Related Compounds

ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
CID 178027306
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]-methylamino]propanoate
CID 178027309
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]amino]propanoate
CID 178027331
ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
CID 178027340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The IUPAC name of ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate (CID 178027388) is ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate is CCOC(=O)CC1(NS(=O)C(C)(C)C)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21.
What is the InChIKey of ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The InChIKey is LZAQCAMBBZKIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-7-29-19(27)13-23(25-31(28)22(4,5)6)12-8-9-18-20(23)17(14-24)21(30-18)26-15(2)10-11-16(26)3/h10-11,25H,7-9,12-13H2,1-6H3.
What are the key properties of ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate has a molecular weight of 461.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate is sourced from PubChem (CID 178027388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).