N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C20H23N3O4S — CID 47084036

IUPACN,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCOCCN(CCOC)C(=O)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C20H23N3O4S/c1-25-12-10-23(11-13-26-2)19(24)18-16(14-28-20-21-8-5-9-22-20)15-6-3-4-7-17(15)27-18/h3-9H,10-14H2,1-2H3
InChIKeyFFTQWRPWLGSBAY-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.25
Rot. Bonds10

About N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 47084036) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID47084036
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCOCCN(CCOC)C(=O)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C20H23N3O4S/c1-25-12-10-23(11-13-26-2)19(24)18-16(14-28-20-21-8-5-9-22-20)15-6-3-4-7-17(15)27-18/h3-9H,10-14H2,1-2H3
InChIKeyFFTQWRPWLGSBAY-UHFFFAOYSA-N
XLogP3.25
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis(2-methoxyethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 36840872
N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86972742
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75452922
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 52908558
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55865992
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 47084036) is N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is COCCN(CCOC)C(=O)c1oc2ccccc2c1CSc1ncccn1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is FFTQWRPWLGSBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-25-12-10-23(11-13-26-2)19(24)18-16(14-28-20-21-8-5-9-22-20)15-6-3-4-7-17(15)27-18/h3-9H,10-14H2,1-2H3.
What are the key properties of N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47084036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).