methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate

C17H23N5O3S — CID 23401051

IUPACmethyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate
SMILESCCCc1cc(N2CCNC(C(=O)OC)C2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C17H23N5O3S/c1-3-4-9-7-11(22-6-5-20-10(8-22)17(24)25-2)21-16-12(9)13(18)14(26-16)15(19)23/h7,10,20H,3-6,8,18H2,1-2H3,(H2,19,23)
InChIKeyIIYYLFKGGQNGPL-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.88
Rot. Bonds5

About methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate

methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate (PubChem CID 23401051) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate
PubChem CID23401051
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Namemethyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate
SMILESCCCc1cc(N2CCNC(C(=O)OC)C2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C17H23N5O3S/c1-3-4-9-7-11(22-6-5-20-10(8-22)17(24)25-2)21-16-12(9)13(18)14(26-16)15(19)23/h7,10,20H,3-6,8,18H2,1-2H3,(H2,19,23)
InChIKeyIIYYLFKGGQNGPL-UHFFFAOYSA-N
XLogP0.88
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate (CID 23401051) is methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate is CCCc1cc(N2CCNC(C(=O)OC)C2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate?
The InChIKey is IIYYLFKGGQNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-4-9-7-11(22-6-5-20-10(8-22)17(24)25-2)21-16-12(9)13(18)14(26-16)15(19)23/h7,10,20H,3-6,8,18H2,1-2H3,(H2,19,23).
What are the key properties of methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate?
methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperazine-2-carboxylate is sourced from PubChem (CID 23401051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).