3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide

C23H25N5O2S — CID 86949011

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3cc(-c4ccccc4)nn3C(C)C)c(=O)c2c1C
InChIInChI=1S/C23H25N5O2S/c1-14(2)28-19(12-18(26-28)17-8-6-5-7-9-17)25-20(29)10-11-27-13-24-22-21(23(27)30)15(3)16(4)31-22/h5-9,12-14H,10-11H2,1-4H3,(H,25,29)
InChIKeyCDNROCALBHDKGV-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.55
Rot. Bonds6

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide (PubChem CID 86949011) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide
PubChem CID86949011
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3cc(-c4ccccc4)nn3C(C)C)c(=O)c2c1C
InChIInChI=1S/C23H25N5O2S/c1-14(2)28-19(12-18(26-28)17-8-6-5-7-9-17)25-20(29)10-11-27-13-24-22-21(23(27)30)15(3)16(4)31-22/h5-9,12-14H,10-11H2,1-4H3,(H,25,29)
InChIKeyCDNROCALBHDKGV-UHFFFAOYSA-N
XLogP4.55
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.55
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-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
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)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 30291534
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884880
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-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
N-(2-fluorophenyl)-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30861778

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide (CID 86949011) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide is Cc1sc2ncn(CCC(=O)Nc3cc(-c4ccccc4)nn3C(C)C)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide?
The InChIKey is CDNROCALBHDKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-14(2)28-19(12-18(26-28)17-8-6-5-7-9-17)25-20(29)10-11-27-13-24-22-21(23(27)30)15(3)16(4)31-22/h5-9,12-14H,10-11H2,1-4H3,(H,25,29).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide has a molecular weight of 435.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide is sourced from PubChem (CID 86949011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).