3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide

C19H17N5O4S — CID 97301449

IUPAC3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide
SMILESCOc1ccc(N2C(=O)C[C@H](NNC(=O)c3sc4ncccc4c3N)C2=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-28-11-6-4-10(5-7-11)24-14(25)9-13(19(24)27)22-23-17(26)16-15(20)12-3-2-8-21-18(12)29-16/h2-8,13,22H,9,20H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyNPWYCPINVWHMLU-ZDUSSCGKSA-N
MW411.44 g/mol
LogP1.45
Rot. Bonds5

About 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide

3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide (PubChem CID 97301449) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide.

Molecular Properties

Compound Name3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide
PubChem CID97301449
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide
SMILESCOc1ccc(N2C(=O)C[C@H](NNC(=O)c3sc4ncccc4c3N)C2=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-28-11-6-4-10(5-7-11)24-14(25)9-13(19(24)27)22-23-17(26)16-15(20)12-3-2-8-21-18(12)29-16/h2-8,13,22H,9,20H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyNPWYCPINVWHMLU-ZDUSSCGKSA-N
XLogP1.45
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 686395
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 92542330
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 7643515
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642
N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 40619107
3-amino-N-[(Z)-(4-methoxyphenyl)methylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 41089982
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetohydrazide
CID 4077280
N'-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 4897530
N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 3375893

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide?
The IUPAC name of 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide (CID 97301449) is 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide.
What is the SMILES notation for 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide?
The canonical SMILES for 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide is COc1ccc(N2C(=O)C[C@H](NNC(=O)c3sc4ncccc4c3N)C2=O)cc1.
What is the InChIKey of 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide?
The InChIKey is NPWYCPINVWHMLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-28-11-6-4-10(5-7-11)24-14(25)9-13(19(24)27)22-23-17(26)16-15(20)12-3-2-8-21-18(12)29-16/h2-8,13,22H,9,20H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide?
3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide has a molecular weight of 411.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide is sourced from PubChem (CID 97301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).