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

C20H20N4O2S — CID 3910054

IUPACbutan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H20N4O2S/c1-3-12(2)26-20(25)16-17-19(23-15-9-5-4-8-14(15)22-17)24(18(16)21)11-13-7-6-10-27-13/h4-10,12H,3,11,21H2,1-2H3
InChIKeyTWNDPCOHSMIJHG-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.23
Rot. Bonds5

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

butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3910054) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3910054
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Namebutan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H20N4O2S/c1-3-12(2)26-20(25)16-17-19(23-15-9-5-4-8-14(15)22-17)24(18(16)21)11-13-7-6-10-27-13/h4-10,12H,3,11,21H2,1-2H3
InChIKeyTWNDPCOHSMIJHG-UHFFFAOYSA-N
XLogP4.23
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3910054) is butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12.
What is the InChIKey of butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is TWNDPCOHSMIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-12(2)26-20(25)16-17-19(23-15-9-5-4-8-14(15)22-17)24(18(16)21)11-13-7-6-10-27-13/h4-10,12H,3,11,21H2,1-2H3.
What are the key properties of butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3910054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).