[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate

C21H25NO6S — CID 2506025

IUPAC[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C)o2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H25NO6S/c1-5-26-21(25)17-14-8-6-11(2)10-16(14)29-19(17)22-18(23)13(4)28-20(24)15-9-7-12(3)27-15/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,22,23)/t11-,13-/m0/s1
InChIKeyKXDZLNZRHDWCDW-AAEUAGOBSA-N
MW419.50 g/mol
LogP4.14
Rot. Bonds6

About [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate

[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (PubChem CID 2506025) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
PubChem CID2506025
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C)o2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H25NO6S/c1-5-26-21(25)17-14-8-6-11(2)10-16(14)29-19(17)22-18(23)13(4)28-20(24)15-9-7-12(3)27-15/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,22,23)/t11-,13-/m0/s1
InChIKeyKXDZLNZRHDWCDW-AAEUAGOBSA-N
XLogP4.14
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454356
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768910
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
[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
ethyl 2-[2-(2-chloro-4,5-difluorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3958199
ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16525222
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40642354
ethyl (6S)-6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40513673
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 (6S)-2-[[4-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The IUPAC name of [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (CID 2506025) is [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C)o2)sc2c1CC[C@H](C)C2.
What is the InChIKey of [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The InChIKey is KXDZLNZRHDWCDW-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-26-21(25)17-14-8-6-11(2)10-16(14)29-19(17)22-18(23)13(4)28-20(24)15-9-7-12(3)27-15/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,22,23)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 2506025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).