(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C18H17F2N3OS2 — CID 8952211

IUPAC(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H17F2N3OS2/c1-8-9(2)25-17-15(8)18(22-11(4)21-17)26-10(3)16(24)23-12-5-6-13(19)14(20)7-12/h5-7,10H,1-4H3,(H,23,24)/t10-/m0/s1
InChIKeyVXWGLLHIGVUJDU-JTQLQIEISA-N
MW393.48 g/mol
LogP5.01
Rot. Bonds4

About (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 8952211) has the molecular formula C18H17F2N3OS2 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID8952211
Molecular FormulaC18H17F2N3OS2
Molecular Weight393.48 g/mol
Exact Mass393.08
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H17F2N3OS2/c1-8-9(2)25-17-15(8)18(22-11(4)21-17)26-10(3)16(24)23-12-5-6-13(19)14(20)7-12/h5-7,10H,1-4H3,(H,23,24)/t10-/m0/s1
InChIKeyVXWGLLHIGVUJDU-JTQLQIEISA-N
XLogP5.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680445
N-(3,4-difluorophenyl)-2-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetamide
CID 26560482
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680548
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
(2R)-N-carbamoyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680480
(2R)-N-(3-cyanothiophen-2-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952256
N-[(4-methylphenyl)methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 84881540
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795222

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 8952211) is (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is VXWGLLHIGVUJDU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F2N3OS2/c1-8-9(2)25-17-15(8)18(22-11(4)21-17)26-10(3)16(24)23-12-5-6-13(19)14(20)7-12/h5-7,10H,1-4H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 393.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 8952211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).