ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

C15H12ClN5O2S2 — CID 7624548

IUPACethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C15H12ClN5O2S2/c1-2-23-14(22)11-9(8(4-17)12(18)25-11)6-24-15-20-10-3-7(16)5-19-13(10)21-15/h3,5H,2,6,18H2,1H3,(H,19,20,21)
InChIKeyVMVIDDKDEJQJMH-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.60
Rot. Bonds5

About ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (PubChem CID 7624548) has the molecular formula C15H12ClN5O2S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
PubChem CID7624548
Molecular FormulaC15H12ClN5O2S2
Molecular Weight393.88 g/mol
Exact Mass393.01
IUPAC Nameethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C15H12ClN5O2S2/c1-2-23-14(22)11-9(8(4-17)12(18)25-11)6-24-15-20-10-3-7(16)5-19-13(10)21-15/h3,5H,2,6,18H2,1H3,(H,19,20,21)
InChIKeyVMVIDDKDEJQJMH-UHFFFAOYSA-N
XLogP3.60
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (CID 7624548) is ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ncc(Cl)cc2[nH]1.
What is the InChIKey of ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is VMVIDDKDEJQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2S2/c1-2-23-14(22)11-9(8(4-17)12(18)25-11)6-24-15-20-10-3-7(16)5-19-13(10)21-15/h3,5H,2,6,18H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 393.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 7624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).