(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate

C15H14ClN3O4S — CID 91110838

IUPAC(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOc1nc2sc(C(=O)OC3(C(N)=O)C=C3)c(N)c2c(C)c1Cl
InChIInChI=1S/C15H14ClN3O4S/c1-3-22-11-8(16)6(2)7-9(17)10(24-12(7)19-11)13(20)23-15(4-5-15)14(18)21/h4-5H,3,17H2,1-2H3,(H2,18,21)
InChIKeyIIMQMRBWTWCJBN-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.19
Rot. Bonds5

About (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 91110838) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID91110838
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Name(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOc1nc2sc(C(=O)OC3(C(N)=O)C=C3)c(N)c2c(C)c1Cl
InChIInChI=1S/C15H14ClN3O4S/c1-3-22-11-8(16)6(2)7-9(17)10(24-12(7)19-11)13(20)23-15(4-5-15)14(18)21/h4-5H,3,17H2,1-2H3,(H2,18,21)
InChIKeyIIMQMRBWTWCJBN-UHFFFAOYSA-N
XLogP2.19
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate (CID 91110838) is (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate is CCOc1nc2sc(C(=O)OC3(C(N)=O)C=C3)c(N)c2c(C)c1Cl.
What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is IIMQMRBWTWCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-3-22-11-8(16)6(2)7-9(17)10(24-12(7)19-11)13(20)23-15(4-5-15)14(18)21/h4-5H,3,17H2,1-2H3,(H2,18,21).
What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate?
(1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcycloprop-2-en-1-yl) 3-amino-5-chloro-6-ethoxy-4-methylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 91110838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).