3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide

C32H44N4O12S3 — CID 102597633

IUPAC3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
SMILESCOCCOCCOCCSc1sc(SCCOCCOCCOC)c(NC(=O)c2ccn(C)c(=O)c2O)c1NC(=O)c1ccn(C)c(=O)c1O
InChIInChI=1S/C32H44N4O12S3/c1-35-7-5-21(25(37)29(35)41)27(39)33-23-24(34-28(40)22-6-8-36(2)30(42)26(22)38)32(50-20-18-48-16-14-46-12-10-44-4)51-31(23)49-19-17-47-15-13-45-11-9-43-3/h5-8,37-38H,9-20H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyJINGUIZKMYSJGH-UHFFFAOYSA-N
MW772.92 g/mol
LogP2.60
Rot. Bonds24

About 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide

3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 102597633) has the molecular formula C32H44N4O12S3 and a molecular weight of 772.92 g/mol. Its IUPAC name is 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID102597633
Molecular FormulaC32H44N4O12S3
Molecular Weight772.92 g/mol
Exact Mass772.21
IUPAC Name3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
SMILESCOCCOCCOCCSc1sc(SCCOCCOCCOC)c(NC(=O)c2ccn(C)c(=O)c2O)c1NC(=O)c1ccn(C)c(=O)c1O
InChIInChI=1S/C32H44N4O12S3/c1-35-7-5-21(25(37)29(35)41)27(39)33-23-24(34-28(40)22-6-8-36(2)30(42)26(22)38)32(50-20-18-48-16-14-46-12-10-44-4)51-31(23)49-19-17-47-15-13-45-11-9-43-3/h5-8,37-38H,9-20H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyJINGUIZKMYSJGH-UHFFFAOYSA-N
XLogP2.60
TPSA198.04 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.92
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide (CID 102597633) is 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide is COCCOCCOCCSc1sc(SCCOCCOCCOC)c(NC(=O)c2ccn(C)c(=O)c2O)c1NC(=O)c1ccn(C)c(=O)c1O.
What is the InChIKey of 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is JINGUIZKMYSJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O12S3/c1-35-7-5-21(25(37)29(35)41)27(39)33-23-24(34-28(40)22-6-8-36(2)30(42)26(22)38)32(50-20-18-48-16-14-46-12-10-44-4)51-31(23)49-19-17-47-15-13-45-11-9-43-3/h5-8,37-38H,9-20H2,1-4H3,(H,33,39)(H,34,40).
What are the key properties of 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide?
3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 772.92 g/mol, XLogP of 2.60, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]thiophen-3-yl]-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 102597633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).