4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C28H20N4O4S — CID 59298722

IUPAC4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(-c6ccccc6)cc5)c4c(=O)[nH]3)cc2N1
InChIInChI=1S/C28H20N4O4S/c33-23-14-36-22-11-6-16(12-21(22)30-23)13-29-27(35)25-31-26(34)24-20(15-37-28(24)32-25)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,29,35)(H,30,33)(H,31,32,34)
InChIKeyDHZHCXJTSLWRJO-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.58
Rot. Bonds5

About 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide

4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59298722) has the molecular formula C28H20N4O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID59298722
Molecular FormulaC28H20N4O4S
Molecular Weight508.56 g/mol
Exact Mass508.12
IUPAC Name4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(-c6ccccc6)cc5)c4c(=O)[nH]3)cc2N1
InChIInChI=1S/C28H20N4O4S/c33-23-14-36-22-11-6-16(12-21(22)30-23)13-29-27(35)25-31-26(34)24-20(15-37-28(24)32-25)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,29,35)(H,30,33)(H,31,32,34)
InChIKeyDHZHCXJTSLWRJO-UHFFFAOYSA-N
XLogP4.58
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide with MolForge

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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
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
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-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
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
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
5-cyano-4-(2-hydroxyethoxy)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
CID 59803096
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
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
3-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinazoline-2-carboxamide
CID 59298397
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 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 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) is 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide is O=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(-c6ccccc6)cc5)c4c(=O)[nH]3)cc2N1.
What is the InChIKey of 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is DHZHCXJTSLWRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S/c33-23-14-36-22-11-6-16(12-21(22)30-23)13-29-27(35)25-31-26(34)24-20(15-37-28(24)32-25)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,29,35)(H,30,33)(H,31,32,34).
What are the key properties of 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59298722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).