ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate

C19H23N3O4S — CID 8771924

IUPACethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)NCC(=O)NC
InChIInChI=1S/C19H23N3O4S/c1-4-26-19(25)14-10-15(13-8-6-5-7-9-13)27-18(14)22-17(24)12(2)21-11-16(23)20-3/h5-10,12,21H,4,11H2,1-3H3,(H,20,23)(H,22,24)/t12-/m0/s1
InChIKeyONVNSSGVMSETDS-LBPRGKRZSA-N
MW389.48 g/mol
LogP2.25
Rot. Bonds8

About ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 8771924) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID8771924
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)NCC(=O)NC
InChIInChI=1S/C19H23N3O4S/c1-4-26-19(25)14-10-15(13-8-6-5-7-9-13)27-18(14)22-17(24)12(2)21-11-16(23)20-3/h5-10,12,21H,4,11H2,1-3H3,(H,20,23)(H,22,24)/t12-/m0/s1
InChIKeyONVNSSGVMSETDS-LBPRGKRZSA-N
XLogP2.25
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8919074
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8827916
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate (CID 8771924) is ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)NCC(=O)NC.
What is the InChIKey of ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is ONVNSSGVMSETDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-26-19(25)14-10-15(13-8-6-5-7-9-13)27-18(14)22-17(24)12(2)21-11-16(23)20-3/h5-10,12,21H,4,11H2,1-3H3,(H,20,23)(H,22,24)/t12-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8771924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).