ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H25N3O3S — CID 6550724

IUPACethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H25N3O3S/c1-5-25-19(24)17-14-7-6-11(2)8-15(14)26-18(17)20-16(23)10-22-13(4)9-12(3)21-22/h9,11H,5-8,10H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyUYHQBRPDPKJSHH-NSHDSACASA-N
MW375.49 g/mol
LogP3.50
Rot. Bonds5

About ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6550724) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6550724
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H25N3O3S/c1-5-25-19(24)17-14-7-6-11(2)8-15(14)26-18(17)20-16(23)10-22-13(4)9-12(3)21-22/h9,11H,5-8,10H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyUYHQBRPDPKJSHH-NSHDSACASA-N
XLogP3.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132581
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4312234
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43025810
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6550724) is ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UYHQBRPDPKJSHH-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-5-25-19(24)17-14-7-6-11(2)8-15(14)26-18(17)20-16(23)10-22-13(4)9-12(3)21-22/h9,11H,5-8,10H2,1-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6550724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).