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

C21H19FN4O2S2 — CID 55614086

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(F)c4)s3)c(=O)c2c1C
InChIInChI=1S/C21H19FN4O2S2/c1-12-13(2)29-19-18(12)20(28)26(11-24-19)7-6-17(27)25-21-23-10-16(30-21)9-14-4-3-5-15(22)8-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,23,25,27)
InChIKeyYXIBVJWUGONHOL-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.29
Rot. Bonds6

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

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55614086) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID55614086
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(F)c4)s3)c(=O)c2c1C
InChIInChI=1S/C21H19FN4O2S2/c1-12-13(2)29-19-18(12)20(28)26(11-24-19)7-6-17(27)25-21-23-10-16(30-21)9-14-4-3-5-15(22)8-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,23,25,27)
InChIKeyYXIBVJWUGONHOL-UHFFFAOYSA-N
XLogP4.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.29
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-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55510401
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 16619248
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 30291534
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506
2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
N-(5-benzyl-1,3-thiazol-2-yl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 17427156
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55533182
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
7-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]heptanamide
CID 119719234

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 55614086) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is Cc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(F)c4)s3)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is YXIBVJWUGONHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c1-12-13(2)29-19-18(12)20(28)26(11-24-19)7-6-17(27)25-21-23-10-16(30-21)9-14-4-3-5-15(22)8-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,23,25,27).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 442.54 g/mol, XLogP of 4.29, 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-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55614086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).