N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C22H17N5O2S — CID 99171777

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17N5O2S/c28-19(9-11-27-13-23-21-15(22(27)29)10-12-30-21)24-16-6-2-1-5-14(16)20-25-17-7-3-4-8-18(17)26-20/h1-8,10,12-13H,9,11H2,(H,24,28)(H,25,26)
InChIKeyBJQWVOCFUYQHCA-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.03
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 99171777) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID99171777
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17N5O2S/c28-19(9-11-27-13-23-21-15(22(27)29)10-12-30-21)24-16-6-2-1-5-14(16)20-25-17-7-3-4-8-18(17)26-20/h1-8,10,12-13H,9,11H2,(H,24,28)(H,25,26)
InChIKeyBJQWVOCFUYQHCA-UHFFFAOYSA-N
XLogP4.03
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 38283315
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 55482148
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46508156
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 78804367
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 112807476
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 55976071
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 134030127
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
CID 31150939
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26065396

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 99171777) is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is BJQWVOCFUYQHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c28-19(9-11-27-13-23-21-15(22(27)29)10-12-30-21)24-16-6-2-1-5-14(16)20-25-17-7-3-4-8-18(17)26-20/h1-8,10,12-13H,9,11H2,(H,24,28)(H,25,26).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 415.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 99171777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).