methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate

C21H15N3O4S — CID 92648749

IUPACmethyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cnc(-c4ccccc4)[nH]c3=O)ccc2s1
InChIInChI=1S/C21H15N3O4S/c1-28-21(27)17-10-13-9-14(7-8-16(13)29-17)23-19(25)15-11-22-18(24-20(15)26)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,25)(H,22,24,26)
InChIKeyNDMXNBWGXOIQMU-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.69
Rot. Bonds4

About methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 92648749) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID92648749
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Namemethyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cnc(-c4ccccc4)[nH]c3=O)ccc2s1
InChIInChI=1S/C21H15N3O4S/c1-28-21(27)17-10-13-9-14(7-8-16(13)29-17)23-19(25)15-11-22-18(24-20(15)26)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,25)(H,22,24,26)
InChIKeyNDMXNBWGXOIQMU-UHFFFAOYSA-N
XLogP3.69
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648629
6-oxo-N-(4-phenoxyphenyl)-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648652
N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648757
N-(3-bromophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648623
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648657
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
N-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648753
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
N-(2,4-dimethylphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648606
N-(2-ethylphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648612
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methane;methyl 5-(3-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
CID 143138140

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 92648749) is methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cnc(-c4ccccc4)[nH]c3=O)ccc2s1.
What is the InChIKey of methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is NDMXNBWGXOIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-28-21(27)17-10-13-9-14(7-8-16(13)29-17)23-19(25)15-11-22-18(24-20(15)26)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,25)(H,22,24,26).
What are the key properties of methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 92648749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).