4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid

C43H45N5O11S2 — CID 159884598

IUPAC4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3cccnc23)cc1OC.CCOc1ccc(C(=O)CCC(=O)NN)cc1OC.O=C(O)c1csc2cccnc12
InChIInChI=1S/C22H22N2O5S.C13H18N2O4.C8H5NO2S/c1-3-29-18-8-6-14(11-19(18)28-2)16(25)7-9-21(27)24-12-17(26)15-13-30-20-5-4-10-23-22(15)20;1-3-19-11-6-4-9(8-12(11)18-2)10(16)5-7-13(17)15-14;10-8(11)5-4-12-6-2-1-3-9-7(5)6/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H,24,27);4,6,8H,3,5,7,14H2,1-2H3,(H,15,17);1-4H,(H,10,11)
InChIKeyNTYUSODLDPWLJP-UHFFFAOYSA-N
MW871.99 g/mol
LogP6.71
Rot. Bonds18

About 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid

4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 159884598) has the molecular formula C43H45N5O11S2 and a molecular weight of 871.99 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID159884598
Molecular FormulaC43H45N5O11S2
Molecular Weight871.99 g/mol
Exact Mass871.26
IUPAC Name4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3cccnc23)cc1OC.CCOc1ccc(C(=O)CCC(=O)NN)cc1OC.O=C(O)c1csc2cccnc12
InChIInChI=1S/C22H22N2O5S.C13H18N2O4.C8H5NO2S/c1-3-29-18-8-6-14(11-19(18)28-2)16(25)7-9-21(27)24-12-17(26)15-13-30-20-5-4-10-23-22(15)20;1-3-19-11-6-4-9(8-12(11)18-2)10(16)5-7-13(17)15-14;10-8(11)5-4-12-6-2-1-3-9-7(5)6/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H,24,27);4,6,8H,3,5,7,14H2,1-2H3,(H,15,17);1-4H,(H,10,11)
InChIKeyNTYUSODLDPWLJP-UHFFFAOYSA-N
XLogP6.71
TPSA235.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol
CID 172959872
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012
8-ethoxyquinoline-5-carbohydrazide
CID 84613958
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-ethoxy-3-methoxy-N-(3-methyl-2-pyridinyl)benzamide
CID 25344175
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811999

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid (CID 159884598) is 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid is CCOc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3cccnc23)cc1OC.CCOc1ccc(C(=O)CCC(=O)NN)cc1OC.O=C(O)c1csc2cccnc12.
What is the InChIKey of 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is NTYUSODLDPWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S.C13H18N2O4.C8H5NO2S/c1-3-29-18-8-6-14(11-19(18)28-2)16(25)7-9-21(27)24-12-17(26)15-13-30-20-5-4-10-23-22(15)20;1-3-19-11-6-4-9(8-12(11)18-2)10(16)5-7-13(17)15-14;10-8(11)5-4-12-6-2-1-3-9-7(5)6/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H,24,27);4,6,8H,3,5,7,14H2,1-2H3,(H,15,17);1-4H,(H,10,11).
What are the key properties of 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid?
4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 871.99 g/mol, XLogP of 6.71, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 159884598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).