methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate

C18H17NO3S — CID 162414315

IUPACmethyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate
SMILESC#C[C@H](C)[C@@](NC(=O)c1cccs1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-4-13(2)18(17(21)22-3,14-9-6-5-7-10-14)19-16(20)15-11-8-12-23-15/h1,5-13H,2-3H3,(H,19,20)/t13-,18-/m0/s1
InChIKeyWZQKLDKKCUVTPB-UGSOOPFHSA-N
MW327.41 g/mol
LogP2.82
Rot. Bonds5

About methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate

methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate (PubChem CID 162414315) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate
PubChem CID162414315
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namemethyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate
SMILESC#C[C@H](C)[C@@](NC(=O)c1cccs1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-4-13(2)18(17(21)22-3,14-9-6-5-7-10-14)19-16(20)15-11-8-12-23-15/h1,5-13H,2-3H3,(H,19,20)/t13-,18-/m0/s1
InChIKeyWZQKLDKKCUVTPB-UGSOOPFHSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 32281999
Methyl 2-(2,5-difluorophenyl)-2-[(thiophen-3-yl)formamido]acetate
CID 53540840
Methyl alpha-(4-fluorobenzoylamino)-2-thiophene acetate
CID 67546601
l-Phenylalanine, N-(2-thienylcarbonyl)-, methyl ester
CID 531391
propan-2-yl (2S)-2-benzamido-3-thiophen-2-ylpropanoate
CID 15440825
methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate
CID 101185726
methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
CID 101185731
methyl (2R,3S)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
CID 101185733
methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
CID 134918232
methyl (2R,3R)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate
CID 134918243
methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
CID 134918428
methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate
CID 134945022

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate (CID 162414315) is methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate is C#C[C@H](C)[C@@](NC(=O)c1cccs1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate?
The InChIKey is WZQKLDKKCUVTPB-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-4-13(2)18(17(21)22-3,14-9-6-5-7-10-14)19-16(20)15-11-8-12-23-15/h1,5-13H,2-3H3,(H,19,20)/t13-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate?
methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate has a molecular weight of 327.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-phenyl-2-(thiophene-2-carbonylamino)pent-4-ynoate is sourced from PubChem (CID 162414315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).