N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C22H20ClN3O3S — CID 31121476

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)c(=O)c2c1C
InChIInChI=1S/C22H20ClN3O3S/c1-13-14(2)30-21-20(13)22(28)26(12-25-21)10-9-19(27)24-11-17-7-8-18(29-17)15-3-5-16(23)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,24,27)
InChIKeyLHWBQCDOOIIXQO-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.69
Rot. Bonds6

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

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 31121476) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID31121476
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)c(=O)c2c1C
InChIInChI=1S/C22H20ClN3O3S/c1-13-14(2)30-21-20(13)22(28)26(12-25-21)10-9-19(27)24-11-17-7-8-18(29-17)15-3-5-16(23)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,24,27)
InChIKeyLHWBQCDOOIIXQO-UHFFFAOYSA-N
XLogP4.69
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
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-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 9353654
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
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 31116992
N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 31121476) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)c(=O)c2c1C.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is LHWBQCDOOIIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13-14(2)30-21-20(13)22(28)26(12-25-21)10-9-19(27)24-11-17-7-8-18(29-17)15-3-5-16(23)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,24,27).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 441.94 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 31121476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).