7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

C32H35FN2O6S — CID 166685830

IUPAC7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOc1c(C(=O)NCC2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCc3ccc(SC)cc3)c(F)c2)c2c1CCO2
InChIInChI=1S/C32H35FN2O6S/c1-39-30-25-10-12-41-29(25)22(15-26(30)32(38)35-17-21-9-11-40-18-28(21)36)13-20-5-8-24(27(33)14-20)31(37)34-16-19-3-6-23(42-2)7-4-19/h3-8,14-15,21,28,36H,9-13,16-18H2,1-2H3,(H,34,37)(H,35,38)/t21?,28-/m0/s1
InChIKeyZMDDEWPHQMSNOQ-QVWGJOIVSA-N
MW594.71 g/mol
LogP4.14
Rot. Bonds10

About 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 166685830) has the molecular formula C32H35FN2O6S and a molecular weight of 594.71 g/mol. Its IUPAC name is 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID166685830
Molecular FormulaC32H35FN2O6S
Molecular Weight594.71 g/mol
Exact Mass594.22
IUPAC Name7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOc1c(C(=O)NCC2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCc3ccc(SC)cc3)c(F)c2)c2c1CCO2
InChIInChI=1S/C32H35FN2O6S/c1-39-30-25-10-12-41-29(25)22(15-26(30)32(38)35-17-21-9-11-40-18-28(21)36)13-20-5-8-24(27(33)14-20)31(37)34-16-19-3-6-23(42-2)7-4-19/h3-8,14-15,21,28,36H,9-13,16-18H2,1-2H3,(H,34,37)(H,35,38)/t21?,28-/m0/s1
InChIKeyZMDDEWPHQMSNOQ-QVWGJOIVSA-N
XLogP4.14
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758750
7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163420240
7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 156758748
7-[[3-fluoro-4-(3-methoxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 151864314
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
7-[[3-fluoro-4-[3-(4-hydroxyphenyl)propanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 163892802
5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 166684914
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
CID 142503745
7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377
7-[[3-fluoro-4-[2-(4-hydroxyphenyl)acetyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 160882252
2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methoxy-4-oxoquinazolin-6-yl]methyl]-N-methylbenzamide
CID 162466547

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (CID 166685830) is 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is COc1c(C(=O)NCC2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCc3ccc(SC)cc3)c(F)c2)c2c1CCO2.
What is the InChIKey of 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is ZMDDEWPHQMSNOQ-QVWGJOIVSA-N. The full InChI is InChI=1S/C32H35FN2O6S/c1-39-30-25-10-12-41-29(25)22(15-26(30)32(38)35-17-21-9-11-40-18-28(21)36)13-20-5-8-24(27(33)14-20)31(37)34-16-19-3-6-23(42-2)7-4-19/h3-8,14-15,21,28,36H,9-13,16-18H2,1-2H3,(H,34,37)(H,35,38)/t21?,28-/m0/s1.
What are the key properties of 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?
7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 166685830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).