N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide

C18H17ClN2O3S — CID 9372429

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C18H17ClN2O3S/c1-2-9-21(11-12-7-8-16(19)25-12)17(22)10-15-18(23)20-13-5-3-4-6-14(13)24-15/h2-8,15H,1,9-11H2,(H,20,23)/t15-/m0/s1
InChIKeyIDBYJPWYKVYQAN-HNNXBMFYSA-N
MW376.87 g/mol
LogP3.71
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide (PubChem CID 9372429) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide
PubChem CID9372429
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C18H17ClN2O3S/c1-2-9-21(11-12-7-8-16(19)25-12)17(22)10-15-18(23)20-13-5-3-4-6-14(13)24-15/h2-8,15H,1,9-11H2,(H,20,23)/t15-/m0/s1
InChIKeyIDBYJPWYKVYQAN-HNNXBMFYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119688630
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-prop-2-enylacetamide
CID 78621928
N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-N-prop-2-enyl-1H-pyridine-2-carboxamide
CID 107362754
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide (CID 9372429) is N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide?
The InChIKey is IDBYJPWYKVYQAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-2-9-21(11-12-7-8-16(19)25-12)17(22)10-15-18(23)20-13-5-3-4-6-14(13)24-15/h2-8,15H,1,9-11H2,(H,20,23)/t15-/m0/s1.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide has a molecular weight of 376.87 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 9372429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).