5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

C35H41N5O6S — CID 145325711

IUPAC5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESC=C(/C=C(\C)C(=O)Nc1ccc2sc(C(=O)N(C)C)cc2c1)NC(=O)CCCOc1cc(/N=C/C2CCCN2C)c(C=O)cc1OC
InChIInChI=1S/C35H41N5O6S/c1-22(34(43)38-26-11-12-31-24(16-26)18-32(47-31)35(44)39(3)4)15-23(2)37-33(42)10-8-14-46-30-19-28(25(21-41)17-29(30)45-6)36-20-27-9-7-13-40(27)5/h11-12,15-21,27H,2,7-10,13-14H2,1,3-6H3,(H,37,42)(H,38,43)/b22-15+,36-20+
InChIKeyPZZMAERKQQYUTB-SALBZIBNSA-N
MW659.81 g/mol
LogP5.59
Rot. Bonds14

About 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 145325711) has the molecular formula C35H41N5O6S and a molecular weight of 659.81 g/mol. Its IUPAC name is 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID145325711
Molecular FormulaC35H41N5O6S
Molecular Weight659.81 g/mol
Exact Mass659.28
IUPAC Name5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESC=C(/C=C(\C)C(=O)Nc1ccc2sc(C(=O)N(C)C)cc2c1)NC(=O)CCCOc1cc(/N=C/C2CCCN2C)c(C=O)cc1OC
InChIInChI=1S/C35H41N5O6S/c1-22(34(43)38-26-11-12-31-24(16-26)18-32(47-31)35(44)39(3)4)15-23(2)37-33(42)10-8-14-46-30-19-28(25(21-41)17-29(30)45-6)36-20-27-9-7-13-40(27)5/h11-12,15-21,27H,2,7-10,13-14H2,1,3-6H3,(H,37,42)(H,38,43)/b22-15+,36-20+
InChIKeyPZZMAERKQQYUTB-SALBZIBNSA-N
XLogP5.59
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237096
4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
CID 145279784
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237281
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
CID 145424983
ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde
CID 155694460
4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 129237508
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide
CID 166963130
5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168521294
methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550284
N,N-diethyl-5-(prop-1-en-2-ylamino)-1-benzothiophene-2-carboxamide
CID 129236873

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 145325711) is 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide is C=C(/C=C(\C)C(=O)Nc1ccc2sc(C(=O)N(C)C)cc2c1)NC(=O)CCCOc1cc(/N=C/C2CCCN2C)c(C=O)cc1OC.
What is the InChIKey of 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is PZZMAERKQQYUTB-SALBZIBNSA-N. The full InChI is InChI=1S/C35H41N5O6S/c1-22(34(43)38-26-11-12-31-24(16-26)18-32(47-31)35(44)39(3)4)15-23(2)37-33(42)10-8-14-46-30-19-28(25(21-41)17-29(30)45-6)36-20-27-9-7-13-40(27)5/h11-12,15-21,27H,2,7-10,13-14H2,1,3-6H3,(H,37,42)(H,38,43)/b22-15+,36-20+.
What are the key properties of 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 659.81 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 145325711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).