5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid

C15H20ClNO3S — CID 62934239

IUPAC5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-4-7-17(10-11-5-6-12(16)21-11)13(18)8-15(2,3)9-14(19)20/h4-6H,1,7-10H2,2-3H3,(H,19,20)
InChIKeyNSFYDYONPUNHQV-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.81
Rot. Bonds8

About 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62934239) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62934239
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-4-7-17(10-11-5-6-12(16)21-11)13(18)8-15(2,3)9-14(19)20/h4-6H,1,7-10H2,2-3H3,(H,19,20)
InChIKeyNSFYDYONPUNHQV-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 55246582
5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157304
N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
CID 71845121
(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
CID 97019744
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
CID 54869490

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 62934239) is 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid is C=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NSFYDYONPUNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-4-7-17(10-11-5-6-12(16)21-11)13(18)8-15(2,3)9-14(19)20/h4-6H,1,7-10H2,2-3H3,(H,19,20).
What are the key properties of 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62934239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).