ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H24N4O3S2 — CID 2514997

IUPACethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2nncn2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H24N4O3S2/c1-5-25-17(24)14-12-7-6-10(2)8-13(12)27-16(14)20-15(23)11(3)26-18-21-19-9-22(18)4/h9-11H,5-8H2,1-4H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyPZIYRKUBQFMHKI-MNOVXSKESA-N
MW408.55 g/mol
LogP3.30
Rot. Bonds6

About ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2514997) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2514997
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Nameethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Sc2nncn2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H24N4O3S2/c1-5-25-17(24)14-12-7-6-10(2)8-13(12)27-16(14)20-15(23)11(3)26-18-21-19-9-22(18)4/h9-11H,5-8H2,1-4H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyPZIYRKUBQFMHKI-MNOVXSKESA-N
XLogP3.30
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-2-[[(2R)-2-(2-ethoxy-2-oxoethyl)sulfanylpropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 26462107
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019
ethyl 2-[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24589857
ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2430221
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 6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95785950
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2369492
ethyl (6R)-6-methyl-2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29055553
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
CID 55737567

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2514997) is ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nncn2C)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PZIYRKUBQFMHKI-MNOVXSKESA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-5-25-17(24)14-12-7-6-10(2)8-13(12)27-16(14)20-15(23)11(3)26-18-21-19-9-22(18)4/h9-11H,5-8H2,1-4H3,(H,20,23)/t10-,11+/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2514997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).