5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C23H20N4O4S — CID 59652191

IUPAC5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N4O4S/c1-31-17-9-5-6-14(10-17)11-24-22(30)19-26-21(29)18-16(13-32-23(18)27-19)12-25-20(28)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,24,30)(H,25,28)(H,26,27,29)
InChIKeyUDNFOSNJEJROIQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.85
Rot. Bonds7

About 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59652191) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID59652191
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N4O4S/c1-31-17-9-5-6-14(10-17)11-24-22(30)19-26-21(29)18-16(13-32-23(18)27-19)12-25-20(28)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,24,30)(H,25,28)(H,26,27,29)
InChIKeyUDNFOSNJEJROIQ-UHFFFAOYSA-N
XLogP2.85
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 59652191) is 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is UDNFOSNJEJROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-31-17-9-5-6-14(10-17)11-24-22(30)19-26-21(29)18-16(13-32-23(18)27-19)12-25-20(28)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,24,30)(H,25,28)(H,26,27,29).
What are the key properties of 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59652191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).