4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

C14H16N2O3S — CID 745671

IUPAC4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1
InChIInChI=1S/C14H16N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h8H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyJUXZVNMPMFIMFP-QMMMGPOBSA-N
MW292.36 g/mol
LogP2.55
Rot. Bonds4

About 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 745671) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID745671
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1
InChIInChI=1S/C14H16N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h8H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyJUXZVNMPMFIMFP-QMMMGPOBSA-N
XLogP2.55
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
CID 62835747
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7789028
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
2-[1-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 56809479
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (CID 745671) is 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is C[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1.
What is the InChIKey of 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JUXZVNMPMFIMFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h8H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 745671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).