1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide

C17H23ClN2O2S — CID 87023977

IUPAC1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCCN1C(=O)CCC
InChIInChI=1S/C17H23ClN2O2S/c1-3-6-16(21)20-11-5-7-14(20)17(22)19(10-4-2)12-13-8-9-15(18)23-13/h4,8-9,14H,2-3,5-7,10-12H2,1H3
InChIKeyLJSXWKSGDVKNMN-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.71
Rot. Bonds7

About 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide

1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 87023977) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID87023977
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCCN1C(=O)CCC
InChIInChI=1S/C17H23ClN2O2S/c1-3-6-16(21)20-11-5-7-14(20)17(22)19(10-4-2)12-13-8-9-15(18)23-13/h4,8-9,14H,2-3,5-7,10-12H2,1H3
InChIKeyLJSXWKSGDVKNMN-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea
CID 75416862
1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea
CID 94442915
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 50967291
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 9087397
(2R)-1-but-3-enoyl-N-ethyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 59032011
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-N-prop-2-enylpyrrolidine-2-carboxamide
CID 54869478
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide (CID 87023977) is 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCCN1C(=O)CCC.
What is the InChIKey of 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is LJSXWKSGDVKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-3-6-16(21)20-11-5-7-14(20)17(22)19(10-4-2)12-13-8-9-15(18)23-13/h4,8-9,14H,2-3,5-7,10-12H2,1H3.
What are the key properties of 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 354.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87023977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).