N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C25H23N5O2S — CID 134041396

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCc4nc5ccccc5n4C)c(=O)c23)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-7-9-17(10-8-16)18-14-33-24-23(18)25(32)30(15-27-24)12-11-22(31)26-13-21-28-19-5-3-4-6-20(19)29(21)2/h3-10,14-15H,11-13H2,1-2H3,(H,26,31)
InChIKeyJYWGYKQMQUCDBQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.03
Rot. Bonds6

About N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 134041396) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID134041396
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCc4nc5ccccc5n4C)c(=O)c23)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-7-9-17(10-8-16)18-14-33-24-23(18)25(32)30(15-27-24)12-11-22(31)26-13-21-28-19-5-3-4-6-20(19)29(21)2/h3-10,14-15H,11-13H2,1-2H3,(H,26,31)
InChIKeyJYWGYKQMQUCDBQ-UHFFFAOYSA-N
XLogP4.03
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 134041396) is N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCc4nc5ccccc5n4C)c(=O)c23)cc1.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is JYWGYKQMQUCDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-7-9-17(10-8-16)18-14-33-24-23(18)25(32)30(15-27-24)12-11-22(31)26-13-21-28-19-5-3-4-6-20(19)29(21)2/h3-10,14-15H,11-13H2,1-2H3,(H,26,31).
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 457.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 134041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).