N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C24H27N5O2S — CID 31116992

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H27N5O2S/c1-15-18(4)32-23-22(15)24(31)28(14-26-23)11-10-21(30)25-12-20-16(2)27-29(17(20)3)13-19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3,(H,25,30)
InChIKeyTZQFKWRNSMSITM-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.64
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 31116992) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID31116992
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H27N5O2S/c1-15-18(4)32-23-22(15)24(31)28(14-26-23)11-10-21(30)25-12-20-16(2)27-29(17(20)3)13-19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3,(H,25,30)
InChIKeyTZQFKWRNSMSITM-UHFFFAOYSA-N
XLogP3.64
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 8943774
N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864436
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 31121476
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148540

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 31116992) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is TZQFKWRNSMSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-18(4)32-23-22(15)24(31)28(14-26-23)11-10-21(30)25-12-20-16(2)27-29(17(20)3)13-19-8-6-5-7-9-19/h5-9,14H,10-13H2,1-4H3,(H,25,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 449.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 31116992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).