2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C23H24FN5O2S2 — CID 42897101

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)NC(c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H24FN5O2S2/c1-12-13(2)33-23-18(12)22(31)26-17(27-23)11-32-14(3)21(30)28-19(20-25-9-10-29(20)4)15-5-7-16(24)8-6-15/h5-10,14,19H,11H2,1-4H3,(H,28,30)(H,26,27,31)
InChIKeyNFBQEKXTDCSYNI-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.00
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 42897101) has the molecular formula C23H24FN5O2S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID42897101
Molecular FormulaC23H24FN5O2S2
Molecular Weight485.61 g/mol
Exact Mass485.14
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)NC(c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H24FN5O2S2/c1-12-13(2)33-23-18(12)22(31)26-17(27-23)11-32-14(3)21(30)28-19(20-25-9-10-29(20)4)15-5-7-16(24)8-6-15/h5-10,14,19H,11H2,1-4H3,(H,28,30)(H,26,27,31)
InChIKeyNFBQEKXTDCSYNI-UHFFFAOYSA-N
XLogP4.00
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 30097896
N-[1-(2,5-difluorophenyl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 46587971
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate
CID 46534163
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 112767211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
CID 24676447

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 42897101) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is Cc1sc2nc(CSC(C)C(=O)NC(c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is NFBQEKXTDCSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S2/c1-12-13(2)33-23-18(12)22(31)26-17(27-23)11-32-14(3)21(30)28-19(20-25-9-10-29(20)4)15-5-7-16(24)8-6-15/h5-10,14,19H,11H2,1-4H3,(H,28,30)(H,26,27,31).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 485.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 42897101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).