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

C21H32N4O4S — CID 95785950

IUPACethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(NC(N)=O)CC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H32N4O4S/c1-4-29-20(27)17-15-6-5-12(2)11-16(15)30-19(17)24-18(26)13(3)25-9-7-14(8-10-25)23-21(22)28/h12-14H,4-11H2,1-3H3,(H,24,26)(H3,22,23,28)/t12-,13+/m1/s1
InChIKeySFOXTIYZTBPENW-OLZOCXBDSA-N
MW436.58 g/mol
LogP2.51
Rot. Bonds6

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

ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95785950) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95785950
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Nameethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(NC(N)=O)CC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H32N4O4S/c1-4-29-20(27)17-15-6-5-12(2)11-16(15)30-19(17)24-18(26)13(3)25-9-7-14(8-10-25)23-21(22)28/h12-14H,4-11H2,1-3H3,(H,24,26)(H3,22,23,28)/t12-,13+/m1/s1
InChIKeySFOXTIYZTBPENW-OLZOCXBDSA-N
XLogP2.51
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95267755
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-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30729493
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 2-[2-(4-hydroxypiperidin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51167519
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 (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2367368
ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6362842
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(NC(N)=O)CC2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SFOXTIYZTBPENW-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-4-29-20(27)17-15-6-5-12(2)11-16(15)30-19(17)24-18(26)13(3)25-9-7-14(8-10-25)23-21(22)28/h12-14H,4-11H2,1-3H3,(H,24,26)(H3,22,23,28)/t12-,13+/m1/s1.
What are the key properties of ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[[(2S)-2-[4-(carbamoylamino)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95785950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).