ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate

C22H25N5O3S — CID 71583056

IUPACethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-22(29)14-4-6-15(7-5-14)26-10-3-11-27(13-12-26)16-8-9-25-21-17(16)18(23)19(31-21)20(24)28/h4-9H,2-3,10-13,23H2,1H3,(H2,24,28)
InChIKeyWBRWXEZWKFCOEA-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate

ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate (PubChem CID 71583056) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate
PubChem CID71583056
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nameethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-22(29)14-4-6-15(7-5-14)26-10-3-11-27(13-12-26)16-8-9-25-21-17(16)18(23)19(31-21)20(24)28/h4-9H,2-3,10-13,23H2,1H3,(H2,24,28)
InChIKeyWBRWXEZWKFCOEA-UHFFFAOYSA-N
XLogP2.87
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate (CID 71583056) is ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate is CCOC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate?
The InChIKey is WBRWXEZWKFCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-30-22(29)14-4-6-15(7-5-14)26-10-3-11-27(13-12-26)16-8-9-25-21-17(16)18(23)19(31-21)20(24)28/h4-9H,2-3,10-13,23H2,1H3,(H2,24,28).
What are the key properties of ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate?
ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate has a molecular weight of 439.54 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]benzoate is sourced from PubChem (CID 71583056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).