(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C21H25N3OS2 — CID 7887373

IUPAC(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C21H25N3OS2/c1-6-12(2)16-9-7-8-10-17(16)24-19(25)15(5)27-21-18-13(3)14(4)26-20(18)22-11-23-21/h7-12,15H,6H2,1-5H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyPVNZANPPNIHFES-DOMZBBRYSA-N
MW399.59 g/mol
LogP5.94
Rot. Bonds6

About (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 7887373) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID7887373
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C21H25N3OS2/c1-6-12(2)16-9-7-8-10-17(16)24-19(25)15(5)27-21-18-13(3)14(4)26-20(18)22-11-23-21/h7-12,15H,6H2,1-5H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyPVNZANPPNIHFES-DOMZBBRYSA-N
XLogP5.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
N-(2-butan-2-ylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 46544190
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145064
N-(cyclopropylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 17400239
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145059
(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 2792063
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499841
(2R)-N-(cyclohexylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887310
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797841
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7887400

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 7887373) is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1ncnc2sc(C)c(C)c12.
What is the InChIKey of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is PVNZANPPNIHFES-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-6-12(2)16-9-7-8-10-17(16)24-19(25)15(5)27-21-18-13(3)14(4)26-20(18)22-11-23-21/h7-12,15H,6H2,1-5H3,(H,24,25)/t12-,15+/m1/s1.
What are the key properties of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 399.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 7887373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).