(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C17H17NO3S2 — CID 705896

IUPAC(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1
InChIInChI=1S/C17H17NO3S2/c1-10-4-6-12-13(9-10)23-16(15(12)17(20)21)18-14(19)7-5-11-3-2-8-22-11/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,19)(H,20,21)/b7-5+/t10-/m1/s1
InChIKeyNTEUUFPJLRNUGN-BREXMAIKSA-N
MW347.46 g/mol
LogP4.28
Rot. Bonds4

About (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 705896) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID705896
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1
InChIInChI=1S/C17H17NO3S2/c1-10-4-6-12-13(9-10)23-16(15(12)17(20)21)18-14(19)7-5-11-3-2-8-22-11/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,19)(H,20,21)/b7-5+/t10-/m1/s1
InChIKeyNTEUUFPJLRNUGN-BREXMAIKSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.28
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

[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649170
methyl 6-ethyl-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3635714
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 22305605
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 87212359
methyl 6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 6273052
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
CID 87212750
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 705896) is (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1.
What is the InChIKey of (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is NTEUUFPJLRNUGN-BREXMAIKSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-10-4-6-12-13(9-10)23-16(15(12)17(20)21)18-14(19)7-5-11-3-2-8-22-11/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,19)(H,20,21)/b7-5+/t10-/m1/s1.
What are the key properties of (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 705896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).