methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate

C12H16ClNO5S — CID 67455828

IUPACmethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
SMILESCOCCOCC(NC(=O)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C12H16ClNO5S/c1-17-5-6-19-7-8(12(16)18-2)14-11(15)9-3-4-10(13)20-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyNTFVJQVJACIDIL-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.34
Rot. Bonds8

About methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate

methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate (PubChem CID 67455828) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
PubChem CID67455828
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
SMILESCOCCOCC(NC(=O)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C12H16ClNO5S/c1-17-5-6-19-7-8(12(16)18-2)14-11(15)9-3-4-10(13)20-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyNTFVJQVJACIDIL-UHFFFAOYSA-N
XLogP1.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-hydroxy-4-methoxybutyl)thiophene-2-carboxamide
CID 103877510
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]thiophene-2-carboxamide
CID 79030843
N-(1-aminopropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 63733398
5-chloro-N-propan-2-yloxythiophene-2-carboxamide
CID 131162409
5-chloro-N-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]thiophene-2-carboxamide
CID 3490004
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-amino-1-(5-chlorothiophen-2-yl)-5-methoxypentan-1-one
CID 116593659
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
5-chloro-N-(1-hydrazinyl-4-methyl-1-oxoheptan-2-yl)thiophene-2-carboxamide
CID 142509377
5-chloro-N-[1-(2,6-dimethylphenoxy)propan-2-yl]thiophene-2-carboxamide
CID 3668905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate?
The IUPAC name of methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate (CID 67455828) is methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate.
What is the SMILES notation for methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate?
The canonical SMILES for methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate is COCCOCC(NC(=O)c1ccc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate?
The InChIKey is NTFVJQVJACIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-17-5-6-19-7-8(12(16)18-2)14-11(15)9-3-4-10(13)20-9/h3-4,8H,5-7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate?
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate has a molecular weight of 321.78 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 67455828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).