N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C26H23N5O3S — CID 52908558

IUPACN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)c1oc2ccccc2c1CSc1ncccn1)c1nccn1C
InChIInChI=1S/C26H23N5O3S/c1-31-15-14-27-24(31)22(18-9-4-5-10-20(18)33-2)30-25(32)23-19(16-35-26-28-12-7-13-29-26)17-8-3-6-11-21(17)34-23/h3-15,22H,16H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyJCOFDHFGMLQMES-QFIPXVFZSA-N
MW485.57 g/mol
LogP4.78
Rot. Bonds8

About N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 52908558) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID52908558
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)c1oc2ccccc2c1CSc1ncccn1)c1nccn1C
InChIInChI=1S/C26H23N5O3S/c1-31-15-14-27-24(31)22(18-9-4-5-10-20(18)33-2)30-25(32)23-19(16-35-26-28-12-7-13-29-26)17-8-3-6-11-21(17)34-23/h3-15,22H,16H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyJCOFDHFGMLQMES-QFIPXVFZSA-N
XLogP4.78
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 41082737
4-fluoro-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269372
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 51269487
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55453986
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 16668817
2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269439
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfinylbenzamide
CID 51269524
3-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzamide
CID 51269549
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
N-[(2,3-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylpyridine-3-carboxamide
CID 16674232
1,1-diethyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 110219057

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 52908558) is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is COc1ccccc1[C@H](NC(=O)c1oc2ccccc2c1CSc1ncccn1)c1nccn1C.
What is the InChIKey of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is JCOFDHFGMLQMES-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-31-15-14-27-24(31)22(18-9-4-5-10-20(18)33-2)30-25(32)23-19(16-35-26-28-12-7-13-29-26)17-8-3-6-11-21(17)34-23/h3-15,22H,16H2,1-2H3,(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).