1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione

C16H17BrN2O3S — CID 159247234

IUPAC1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2ccsc2)c2ncccc12
InChIInChI=1S/C12H8N2O3S.C4H9Br/c15-11-9-2-1-4-13-10(9)14(12(16)17-11)6-8-3-5-18-7-8;1-2-3-4-5/h1-5,7H,6H2;2-4H2,1H3
InChIKeyKUVHZVYPUVPMHZ-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.64
Rot. Bonds4

About 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione

1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (PubChem CID 159247234) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
PubChem CID159247234
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2ccsc2)c2ncccc12
InChIInChI=1S/C12H8N2O3S.C4H9Br/c15-11-9-2-1-4-13-10(9)14(12(16)17-11)6-8-3-5-18-7-8;1-2-3-4-5/h1-5,7H,6H2;2-4H2,1H3
InChIKeyKUVHZVYPUVPMHZ-UHFFFAOYSA-N
XLogP3.64
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The IUPAC name of 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (CID 159247234) is 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The canonical SMILES for 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is CCCCBr.O=c1oc(=O)n(Cc2ccsc2)c2ncccc12.
What is the InChIKey of 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The InChIKey is KUVHZVYPUVPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S.C4H9Br/c15-11-9-2-1-4-13-10(9)14(12(16)17-11)6-8-3-5-18-7-8;1-2-3-4-5/h1-5,7H,6H2;2-4H2,1H3.
What are the key properties of 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione has a molecular weight of 397.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;1-(thiophen-3-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 159247234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).