ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C24H29ClN2O6S — CID 42960200

IUPACethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CC(NC(C)=O)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6S/c1-5-32-24(31)22-16(10-14(2)3)13-34-23(22)27-20(29)12-33-21(30)11-19(26-15(4)28)17-8-6-7-9-18(17)25/h6-9,13-14,19H,5,10-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyNAZWMSWHKLSCJT-UHFFFAOYSA-N
MW509.02 g/mol
LogP4.53
Rot. Bonds11

About ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 42960200) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID42960200
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Nameethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CC(NC(C)=O)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6S/c1-5-32-24(31)22-16(10-14(2)3)13-34-23(22)27-20(29)12-33-21(30)11-19(26-15(4)28)17-8-6-7-9-18(17)25/h6-9,13-14,19H,5,10-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyNAZWMSWHKLSCJT-UHFFFAOYSA-N
XLogP4.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
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ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
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CID 4007765
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 33376887
ethyl 2-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7751534
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644016
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 42960200) is ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CC(NC(C)=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is NAZWMSWHKLSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S/c1-5-32-24(31)22-16(10-14(2)3)13-34-23(22)27-20(29)12-33-21(30)11-19(26-15(4)28)17-8-6-7-9-18(17)25/h6-9,13-14,19H,5,10-12H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 509.02 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-acetamido-3-(2-chlorophenyl)propanoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 42960200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).