3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H18N4O5S — CID 110499603

IUPAC3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H18N4O5S/c1-13-18-21(23-12-25(22(18)28)11-14-6-4-3-5-7-14)32-19(13)20(27)24-16-10-15(26(29)30)8-9-17(16)31-2/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyHYQCPZCLNITMSK-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.98
Rot. Bonds6

About 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499603) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499603
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H18N4O5S/c1-13-18-21(23-12-25(22(18)28)11-14-6-4-3-5-7-14)32-19(13)20(27)24-16-10-15(26(29)30)8-9-17(16)31-2/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyHYQCPZCLNITMSK-UHFFFAOYSA-N
XLogP3.98
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3629716
3-benzyl-N-(2-hydroxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499659
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4999290
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 1078304
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110499603) is 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HYQCPZCLNITMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-13-18-21(23-12-25(22(18)28)11-14-6-4-3-5-7-14)32-19(13)20(27)24-16-10-15(26(29)30)8-9-17(16)31-2/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).