4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

C17H21N2O3S- — CID 3678738

IUPAC4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C#N)C1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)10-4-5-11-12(9-18)16(23-13(11)8-10)19-14(20)6-7-15(21)22/h10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyTTYLSZMKPHQQSZ-UHFFFAOYSA-M
MW333.43 g/mol
LogP2.24
Rot. Bonds4

About 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 3678738) has the molecular formula C17H21N2O3S- and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
PubChem CID3678738
Molecular FormulaC17H21N2O3S-
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C#N)C1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)10-4-5-11-12(9-18)16(23-13(11)8-10)19-14(20)6-7-15(21)22/h10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyTTYLSZMKPHQQSZ-UHFFFAOYSA-M
XLogP2.24
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3675339
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2231176
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 71894408
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2227274
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806
(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11880139
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide
CID 7473129
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (CID 3678738) is 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is CC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C#N)C1.
What is the InChIKey of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is TTYLSZMKPHQQSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)10-4-5-11-12(9-18)16(23-13(11)8-10)19-14(20)6-7-15(21)22/h10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 333.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 3678738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).