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

C24H25FN2O5S — CID 172957118

IUPACN-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N(C)/N=C(\C)c2csc3c(F)cccc23)ccc1OCCO
InChIInChI=1S/C24H25FN2O5S/c1-15(18-14-33-24-17(18)5-4-6-19(24)25)26-27(2)23(30)10-8-20(29)16-7-9-21(32-12-11-28)22(13-16)31-3/h4-7,9,13-14,28H,8,10-12H2,1-3H3/b26-15+
InChIKeyGGHHKUVNZGTYGV-CVKSISIWSA-N
MW472.54 g/mol
LogP4.27
Rot. Bonds10

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

N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide (PubChem CID 172957118) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
PubChem CID172957118
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC NameN-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N(C)/N=C(\C)c2csc3c(F)cccc23)ccc1OCCO
InChIInChI=1S/C24H25FN2O5S/c1-15(18-14-33-24-17(18)5-4-6-19(24)25)26-27(2)23(30)10-8-20(29)16-7-9-21(32-12-11-28)22(13-16)31-3/h4-7,9,13-14,28H,8,10-12H2,1-3H3/b26-15+
InChIKeyGGHHKUVNZGTYGV-CVKSISIWSA-N
XLogP4.27
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.27
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)-(7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172919153
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172939813
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate
CID 144580045
(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
N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061618
ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
N-[2-[(2Z)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580060
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The IUPAC name of N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide (CID 172957118) is N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide is COc1cc(C(=O)CCC(=O)N(C)/N=C(\C)c2csc3c(F)cccc23)ccc1OCCO.
What is the InChIKey of N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
The InChIKey is GGHHKUVNZGTYGV-CVKSISIWSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-15(18-14-33-24-17(18)5-4-6-19(24)25)26-27(2)23(30)10-8-20(29)16-7-9-21(32-12-11-28)22(13-16)31-3/h4-7,9,13-14,28H,8,10-12H2,1-3H3/b26-15+.
What are the key properties of N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide?
N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide has a molecular weight of 472.54 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 172957118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).