N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide

C25H25N3O5S — CID 121063035

IUPACN-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-32-20-11-5-17(16-21(20)33-2)6-12-23(29)28-19-9-7-18(8-10-19)24(30)26-13-14-27-25(31)22-4-3-15-34-22/h3-12,15-16H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/b12-6+
InChIKeyCRBPTHSNZZQCCN-WUXMJOGZSA-N
MW479.56 g/mol
LogP3.58
Rot. Bonds10

About N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121063035) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121063035
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-32-20-11-5-17(16-21(20)33-2)6-12-23(29)28-19-9-7-18(8-10-19)24(30)26-13-14-27-25(31)22-4-3-15-34-22/h3-12,15-16H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/b12-6+
InChIKeyCRBPTHSNZZQCCN-WUXMJOGZSA-N
XLogP3.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121063035) is N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide is COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)cc1OC.
What is the InChIKey of N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is CRBPTHSNZZQCCN-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-32-20-11-5-17(16-21(20)33-2)6-12-23(29)28-19-9-7-18(8-10-19)24(30)26-13-14-27-25(31)22-4-3-15-34-22/h3-12,15-16H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/b12-6+.
What are the key properties of N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121063035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).