ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate

C15H22ClNO3S — CID 116537844

IUPACethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C15H22ClNO3S/c1-6-20-14(19)12(15(2,3)4)13(18)17(5)9-10-7-8-11(16)21-10/h7-8,12H,6,9H2,1-5H3
InChIKeySRMZHZCPAGOXEX-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.59
Rot. Bonds5

About ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537844) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID116537844
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C15H22ClNO3S/c1-6-20-14(19)12(15(2,3)4)13(18)17(5)9-10-7-8-11(16)21-10/h7-8,12H,6,9H2,1-5H3
InChIKeySRMZHZCPAGOXEX-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylpentanamide
CID 54869576
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 79013221
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylhexanamide
CID 93367881
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81083115
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76926115
(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,3-dimethylbutanamide
CID 61163680
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-5-methoxy-N-methylpentanamide
CID 81083116
N-[(5-chlorothiophen-2-yl)methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 79196449
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate (CID 116537844) is ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is SRMZHZCPAGOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-6-20-14(19)12(15(2,3)4)13(18)17(5)9-10-7-8-11(16)21-10/h7-8,12H,6,9H2,1-5H3.
What are the key properties of ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 331.87 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).