benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C23H18N4O2S — CID 3844247

IUPACbenzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C23H18N4O2S/c24-21-19(23(28)29-14-15-7-2-1-3-8-15)20-22(27(21)13-16-9-6-12-30-16)26-18-11-5-4-10-17(18)25-20/h1-12H,13-14,24H2
InChIKeyDPABTXZXPBXHFM-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.63
Rot. Bonds5

About benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3844247) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3844247
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Namebenzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C23H18N4O2S/c24-21-19(23(28)29-14-15-7-2-1-3-8-15)20-22(27(21)13-16-9-6-12-30-16)26-18-11-5-4-10-17(18)25-20/h1-12H,13-14,24H2
InChIKeyDPABTXZXPBXHFM-UHFFFAOYSA-N
XLogP4.63
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3844247) is benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1.
What is the InChIKey of benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is DPABTXZXPBXHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c24-21-19(23(28)29-14-15-7-2-1-3-8-15)20-22(27(21)13-16-9-6-12-30-16)26-18-11-5-4-10-17(18)25-20/h1-12H,13-14,24H2.
What are the key properties of benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3844247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).