3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

C20H18N6O3S — CID 55984625

IUPAC3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C20H18N6O3S/c1-13-22-19-16(6-10-30-19)20(29)26(13)24-18(28)14-3-2-4-15(11-14)23-17(27)5-8-25-9-7-21-12-25/h2-4,6-7,9-12H,5,8H2,1H3,(H,23,27)(H,24,28)
InChIKeyCAJNJHVJEQPIQE-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.38
Rot. Bonds6

About 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 55984625) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID55984625
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C20H18N6O3S/c1-13-22-19-16(6-10-30-19)20(29)26(13)24-18(28)14-3-2-4-15(11-14)23-17(27)5-8-25-9-7-21-12-25/h2-4,6-7,9-12H,5,8H2,1H3,(H,23,27)(H,24,28)
InChIKeyCAJNJHVJEQPIQE-UHFFFAOYSA-N
XLogP2.38
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-imidazol-1-ylpropanoylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 47557809
5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 55773636
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
3-(3-imidazol-1-ylpropanoylamino)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55985388

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (CID 55984625) is 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is CAJNJHVJEQPIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-13-22-19-16(6-10-30-19)20(29)26(13)24-18(28)14-3-2-4-15(11-14)23-17(27)5-8-25-9-7-21-12-25/h2-4,6-7,9-12H,5,8H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 422.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropanoylamino)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 55984625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).