N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide

C18H20ClN3O3S — CID 45171337

IUPACN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1
InChIInChI=1S/C18H20ClN3O3S/c1-24-6-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)25-13)15-3-5-20-18(22-15)26-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,21,23)
InChIKeyDDWWTMQIIZFVOF-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.98
Rot. Bonds7

About N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide

N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide (PubChem CID 45171337) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
PubChem CID45171337
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1
InChIInChI=1S/C18H20ClN3O3S/c1-24-6-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)25-13)15-3-5-20-18(22-15)26-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,21,23)
InChIKeyDDWWTMQIIZFVOF-UHFFFAOYSA-N
XLogP2.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide (CID 45171337) is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide is COCCC(=O)NCC1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1.
What is the InChIKey of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The InChIKey is DDWWTMQIIZFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-24-6-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)25-13)15-3-5-20-18(22-15)26-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,21,23).
What are the key properties of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide has a molecular weight of 393.90 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 45171337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).