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

C23H18N4O4S — CID 59298729

IUPAC6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4sc(Cc5ccccc5)cc4c(=O)[nH]3)cc2N1
InChIInChI=1S/C23H18N4O4S/c28-19-12-31-18-7-6-14(9-17(18)25-19)11-24-22(30)20-26-21(29)16-10-15(32-23(16)27-20)8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,24,30)(H,25,28)(H,26,27,29)
InChIKeyBTXZSZNOVOCYLQ-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.84
Rot. Bonds5

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

6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59298729) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID59298729
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4sc(Cc5ccccc5)cc4c(=O)[nH]3)cc2N1
InChIInChI=1S/C23H18N4O4S/c28-19-12-31-18-7-6-14(9-17(18)25-19)11-24-22(30)20-26-21(29)16-10-15(32-23(16)27-20)8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,24,30)(H,25,28)(H,26,27,29)
InChIKeyBTXZSZNOVOCYLQ-UHFFFAOYSA-N
XLogP2.84
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298722
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
6-cyano-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide;4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2,6-dicarboxamide
CID 159841904
4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
CID 143679578
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70300404

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 59298729) is 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide is O=C1COc2ccc(CNC(=O)c3nc4sc(Cc5ccccc5)cc4c(=O)[nH]3)cc2N1.
What is the InChIKey of 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is BTXZSZNOVOCYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-19-12-31-18-7-6-14(9-17(18)25-19)11-24-22(30)20-26-21(29)16-10-15(32-23(16)27-20)8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,24,30)(H,25,28)(H,26,27,29).
What are the key properties of 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59298729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).