2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide

C20H21N3O2S2 — CID 46666372

IUPAC2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
SMILESCC(Sc1ncnc2ccsc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(27-18-17-15(9-10-26-17)21-11-22-18)16(24)13-5-7-14(8-6-13)23-19(25)20(2,3)4/h5-12H,1-4H3,(H,23,25)
InChIKeyQXOWGYURAVQPMC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.04
Rot. Bonds5

About 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide

2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide (PubChem CID 46666372) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
PubChem CID46666372
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
SMILESCC(Sc1ncnc2ccsc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(27-18-17-15(9-10-26-17)21-11-22-18)16(24)13-5-7-14(8-6-13)23-19(25)20(2,3)4/h5-12H,1-4H3,(H,23,25)
InChIKeyQXOWGYURAVQPMC-UHFFFAOYSA-N
XLogP5.04
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 18123818
4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide
CID 51280442
N-[2-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]ethyl]acetamide
CID 51111313
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18275346
2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide
CID 51319824
N-(4-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123973
(2R)-N-(phenylcarbamoyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 41045217
2-methyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)phenyl]propanamide
CID 34253042
N-(3-chloro-4-cyanophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280486
N-cycloheptyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123984
2,2-dimethyl-N-[4-(2-quinolin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 56583692
N-(2-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280481

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide (CID 46666372) is 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide is CC(Sc1ncnc2ccsc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide?
The InChIKey is QXOWGYURAVQPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12(27-18-17-15(9-10-26-17)21-11-22-18)16(24)13-5-7-14(8-6-13)23-19(25)20(2,3)4/h5-12H,1-4H3,(H,23,25).
What are the key properties of 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide?
2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide has a molecular weight of 399.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide is sourced from PubChem (CID 46666372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).