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

C21H16ClN3O3S — CID 134155756

IUPAC5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-28-15-7-2-4-12(8-15)10-23-20(27)18-24-19(26)17-16(11-29-21(17)25-18)13-5-3-6-14(22)9-13/h2-9,11H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyXNAQDHTWMWJURM-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.24
Rot. Bonds5

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

5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 134155756) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID134155756
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-28-15-7-2-4-12(8-15)10-23-20(27)18-24-19(26)17-16(11-29-21(17)25-18)13-5-3-6-14(22)9-13/h2-9,11H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyXNAQDHTWMWJURM-UHFFFAOYSA-N
XLogP4.24
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 134155756) is 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is XNAQDHTWMWJURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-28-15-7-2-4-12(8-15)10-23-20(27)18-24-19(26)17-16(11-29-21(17)25-18)13-5-3-6-14(22)9-13/h2-9,11H,10H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 134155756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).