(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide

C21H19N3O3S — CID 9385083

IUPAC(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)Sc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H19N3O3S/c1-12-8-9-17(26-3)15(10-12)24-20(25)13(2)28-21-19-18(22-11-23-21)14-6-4-5-7-16(14)27-19/h4-11,13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyZJVPHRXANASQEX-ZDUSSCGKSA-N
MW393.47 g/mol
LogP4.81
Rot. Bonds5

About (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide

(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 9385083) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID9385083
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)Sc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H19N3O3S/c1-12-8-9-17(26-3)15(10-12)24-20(25)13(2)28-21-19-18(22-11-23-21)14-6-4-5-7-16(14)27-19/h4-11,13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyZJVPHRXANASQEX-ZDUSSCGKSA-N
XLogP4.81
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2,4-difluorophenyl)propanamide
CID 9385088
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9385128
N-(2-methoxy-5-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123978
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753
2-[[(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanoyl]amino]thiophene-3-carboxamide
CID 9385121
2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 24585570
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
(2R)-N-(2-methoxy-5-methylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889753
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2549535
(2S)-N-(2-methoxyphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 2633299
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8940806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide (CID 9385083) is (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)[C@H](C)Sc1ncnc2c1oc1ccccc12.
What is the InChIKey of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is ZJVPHRXANASQEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-8-9-17(26-3)15(10-12)24-20(25)13(2)28-21-19-18(22-11-23-21)14-6-4-5-7-16(14)27-19/h4-11,13H,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide?
(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 9385083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).