methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate

C14H10ClN3O4S — CID 166375759

IUPACmethyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3scc(Cl)c3[nH]2)c[nH]c1=O
InChIInChI=1S/C14H10ClN3O4S/c1-22-14(21)7-2-6(4-16-12(7)19)17-13(20)9-3-10-11(18-9)8(15)5-23-10/h2-5,18H,1H3,(H,16,19)(H,17,20)
InChIKeyCMOOXJBGDRJEJG-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.61
Rot. Bonds3

About methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate

methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 166375759) has the molecular formula C14H10ClN3O4S and a molecular weight of 351.77 g/mol. Its IUPAC name is methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID166375759
Molecular FormulaC14H10ClN3O4S
Molecular Weight351.77 g/mol
Exact Mass351.01
IUPAC Namemethyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3scc(Cl)c3[nH]2)c[nH]c1=O
InChIInChI=1S/C14H10ClN3O4S/c1-22-14(21)7-2-6(4-16-12(7)19)17-13(20)9-3-10-11(18-9)8(15)5-23-10/h2-5,18H,1H3,(H,16,19)(H,17,20)
InChIKeyCMOOXJBGDRJEJG-UHFFFAOYSA-N
XLogP2.61
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate (CID 166375759) is methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1cc(NC(=O)c2cc3scc(Cl)c3[nH]2)c[nH]c1=O.
What is the InChIKey of methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CMOOXJBGDRJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S/c1-22-14(21)7-2-6(4-16-12(7)19)17-13(20)9-3-10-11(18-9)8(15)5-23-10/h2-5,18H,1H3,(H,16,19)(H,17,20).
What are the key properties of methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate?
methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 351.77 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 166375759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).