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

C24H22FN3O5S — CID 172939813

IUPACN-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(C)/N=C/c2c(C#N)sc3c(F)cccc23)cc1OCCO
InChIInChI=1S/C24H22FN3O5S/c1-28(27-14-17-16-4-3-5-18(25)24(16)34-22(17)13-26)23(31)9-7-19(30)15-6-8-20(32-2)21(12-15)33-11-10-29/h3-6,8,12,14,29H,7,9-11H2,1-2H3/b27-14+
InChIKeyQPNPXQLRWNHDQT-MZJWZYIUSA-N
MW483.52 g/mol
LogP3.75
Rot. Bonds10

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

N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide (PubChem CID 172939813) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide
PubChem CID172939813
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC NameN-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(C)/N=C/c2c(C#N)sc3c(F)cccc23)cc1OCCO
InChIInChI=1S/C24H22FN3O5S/c1-28(27-14-17-16-4-3-5-18(25)24(16)34-22(17)13-26)23(31)9-7-19(30)15-6-8-20(32-2)21(12-15)33-11-10-29/h3-6,8,12,14,29H,7,9-11H2,1-2H3/b27-14+
InChIKeyQPNPXQLRWNHDQT-MZJWZYIUSA-N
XLogP3.75
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172957118
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
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 157121105
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
(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
3-(2-hydroxyethoxy)-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55734454
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide?
The IUPAC name of N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide (CID 172939813) is N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(C)/N=C/c2c(C#N)sc3c(F)cccc23)cc1OCCO.
What is the InChIKey of N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide?
The InChIKey is QPNPXQLRWNHDQT-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-28(27-14-17-16-4-3-5-18(25)24(16)34-22(17)13-26)23(31)9-7-19(30)15-6-8-20(32-2)21(12-15)33-11-10-29/h3-6,8,12,14,29H,7,9-11H2,1-2H3/b27-14+.
What are the key properties of N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide?
N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide has a molecular weight of 483.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-cyano-7-fluoro-1-benzothiophen-3-yl)methylideneamino]-4-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 172939813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).