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

C17H20N2O3S — CID 3724001

IUPAC4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C=CC(=O)O)c2C#N)C1
InChIInChI=1S/C17H20N2O3S/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/h6-7,10H,4-5,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRLLYRVLFUBPTNA-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.35
Rot. Bonds3

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

4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 3724001) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID3724001
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C=CC(=O)O)c2C#N)C1
InChIInChI=1S/C17H20N2O3S/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/h6-7,10H,4-5,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRLLYRVLFUBPTNA-UHFFFAOYSA-N
XLogP3.35
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 22305605
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 5059414
2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
5-[[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573625
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
3-(1,3-benzodioxol-5-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3912512
(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
CID 1022777
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310

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-oxobut-2-enoic acid?
The IUPAC name of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 3724001) is 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid is CC(C)(C)C1CCc2c(sc(NC(=O)C=CC(=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-oxobut-2-enoic acid?
The InChIKey is RLLYRVLFUBPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/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/h6-7,10H,4-5,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-oxobut-2-enoic acid is sourced from PubChem (CID 3724001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).