3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide

C26H20ClNO4S — CID 11784869

IUPAC3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1OC
InChIInChI=1S/C26H20ClNO4S/c1-31-21-14-8-16(15-22(21)32-2)7-13-20(29)17-9-11-18(12-10-17)28-26(30)25-24(27)19-5-3-4-6-23(19)33-25/h3-15H,1-2H3,(H,28,30)/b13-7+
InChIKeyPBQDFCLZFSSZKH-NTUHNPAUSA-N
MW477.97 g/mol
LogP6.72
Rot. Bonds7

About 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 11784869) has the molecular formula C26H20ClNO4S and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID11784869
Molecular FormulaC26H20ClNO4S
Molecular Weight477.97 g/mol
Exact Mass477.08
IUPAC Name3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1OC
InChIInChI=1S/C26H20ClNO4S/c1-31-21-14-8-16(15-22(21)32-2)7-13-20(29)17-9-11-18(12-10-17)28-26(30)25-24(27)19-5-3-4-6-23(19)33-25/h3-15H,1-2H3,(H,28,30)/b13-7+
InChIKeyPBQDFCLZFSSZKH-NTUHNPAUSA-N
XLogP6.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 10413515
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10981804
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
N-[4-[[(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71656771
N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
3-chloro-N-[2-methoxy-6-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376667
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71657141
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 3699062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide (CID 11784869) is 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1OC.
What is the InChIKey of 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PBQDFCLZFSSZKH-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H20ClNO4S/c1-31-21-14-8-16(15-22(21)32-2)7-13-20(29)17-9-11-18(12-10-17)28-26(30)25-24(27)19-5-3-4-6-23(19)33-25/h3-15H,1-2H3,(H,28,30)/b13-7+.
What are the key properties of 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11784869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).