N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide

C16H12N4O3S — CID 59802537

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4ccsc34)cc2N1
InChIInChI=1S/C16H12N4O3S/c21-13-7-23-12-2-1-9(5-11(12)20-13)6-17-16(22)14-15-10(3-4-24-15)18-8-19-14/h1-5,8H,6-7H2,(H,17,22)(H,20,21)
InChIKeyWBODWQICRQNMIF-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.95
Rot. Bonds3

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802537) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID59802537
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4ccsc34)cc2N1
InChIInChI=1S/C16H12N4O3S/c21-13-7-23-12-2-1-9(5-11(12)20-13)6-17-16(22)14-15-10(3-4-24-15)18-8-19-14/h1-5,8H,6-7H2,(H,17,22)(H,20,21)
InChIKeyWBODWQICRQNMIF-UHFFFAOYSA-N
XLogP1.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110746339
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934

Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 59802537) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4ccsc34)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is WBODWQICRQNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-13-7-23-12-2-1-9(5-11(12)20-13)6-17-16(22)14-15-10(3-4-24-15)18-8-19-14/h1-5,8H,6-7H2,(H,17,22)(H,20,21).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).