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

C20H21BrFN3O2S2 — CID 55579757

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cc(Br)ccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21BrFN3O2S2/c1-10-11(2)29-19-17(10)18(26)23-16(24-19)9-28-12(3)20(27)25(4)8-13-7-14(21)5-6-15(13)22/h5-7,12H,8-9H2,1-4H3,(H,23,24,26)
InChIKeyDXWBKHFCVPLYGI-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.78
Rot. Bonds6

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

N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide (PubChem CID 55579757) has the molecular formula C20H21BrFN3O2S2 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
PubChem CID55579757
Molecular FormulaC20H21BrFN3O2S2
Molecular Weight498.44 g/mol
Exact Mass497.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cc(Br)ccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21BrFN3O2S2/c1-10-11(2)29-19-17(10)18(26)23-16(24-19)9-28-12(3)20(27)25(4)8-13-7-14(21)5-6-15(13)22/h5-7,12H,8-9H2,1-4H3,(H,23,24,26)
InChIKeyDXWBKHFCVPLYGI-UHFFFAOYSA-N
XLogP4.78
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
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2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
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N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
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N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 42989349
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CID 18106396
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide
CID 46655890
N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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CID 41044655
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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide (CID 55579757) is N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide is Cc1sc2nc(CSC(C)C(=O)N(C)Cc3cc(Br)ccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide?
The InChIKey is DXWBKHFCVPLYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2S2/c1-10-11(2)29-19-17(10)18(26)23-16(24-19)9-28-12(3)20(27)25(4)8-13-7-14(21)5-6-15(13)22/h5-7,12H,8-9H2,1-4H3,(H,23,24,26).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide has a molecular weight of 498.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide is sourced from PubChem (CID 55579757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).