N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide

C23H23FN2O5S — CID 172919153

IUPACN-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N(C)/N=C/c2csc3c(F)cccc23)ccc1OCCO
InChIInChI=1S/C23H23FN2O5S/c1-26(25-13-16-14-32-23-17(16)4-3-5-18(23)24)22(29)9-7-19(28)15-6-8-20(31-11-10-27)21(12-15)30-2/h3-6,8,12-14,27H,7,9-11H2,1-2H3/b25-13+
InChIKeyFCEORNRUOZMNSH-DHRITJCHSA-N
MW458.51 g/mol
LogP3.88
Rot. Bonds10

About N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide

N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide (PubChem CID 172919153) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
PubChem CID172919153
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC NameN-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N(C)/N=C/c2csc3c(F)cccc23)ccc1OCCO
InChIInChI=1S/C23H23FN2O5S/c1-26(25-13-16-14-32-23-17(16)4-3-5-18(23)24)22(29)9-7-19(28)15-6-8-20(31-11-10-27)21(12-15)30-2/h3-6,8,12-14,27H,7,9-11H2,1-2H3/b25-13+
InChIKeyFCEORNRUOZMNSH-DHRITJCHSA-N
XLogP3.88
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172957118
N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172939813
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 159692979
1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 157093163
ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
CID 167676614
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione
CID 167590931
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061911
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061983

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The IUPAC name of N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide (CID 172919153) is N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide is COc1cc(C(=O)CCC(=O)N(C)/N=C/c2csc3c(F)cccc23)ccc1OCCO.
What is the InChIKey of N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The InChIKey is FCEORNRUOZMNSH-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-26(25-13-16-14-32-23-17(16)4-3-5-18(23)24)22(29)9-7-19(28)15-6-8-20(31-11-10-27)21(12-15)30-2/h3-6,8,12-14,27H,7,9-11H2,1-2H3/b25-13+.
What are the key properties of N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide has a molecular weight of 458.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 172919153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).