benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate

C28H30N6O3S — CID 139578256

IUPACbenzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)sc2n1
InChIInChI=1S/C28H30N6O3S/c1-19-17-31-24-23(29)25(38-27(24)32-19)26(35)30-12-11-20-7-9-22(10-8-20)33-13-15-34(16-14-33)28(36)37-18-21-5-3-2-4-6-21/h2-10,17H,11-16,18,29H2,1H3,(H,30,35)
InChIKeyGCNWUCJZAXPZTK-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.01
Rot. Bonds7

About benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 139578256) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
PubChem CID139578256
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Namebenzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)sc2n1
InChIInChI=1S/C28H30N6O3S/c1-19-17-31-24-23(29)25(38-27(24)32-19)26(35)30-12-11-20-7-9-22(10-8-20)33-13-15-34(16-14-33)28(36)37-18-21-5-3-2-4-6-21/h2-10,17H,11-16,18,29H2,1H3,(H,30,35)
InChIKeyGCNWUCJZAXPZTK-UHFFFAOYSA-N
XLogP4.01
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate (CID 139578256) is benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate is Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)sc2n1.
What is the InChIKey of benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?
The InChIKey is GCNWUCJZAXPZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-19-17-31-24-23(29)25(38-27(24)32-19)26(35)30-12-11-20-7-9-22(10-8-20)33-13-15-34(16-14-33)28(36)37-18-21-5-3-2-4-6-21/h2-10,17H,11-16,18,29H2,1H3,(H,30,35).
What are the key properties of benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 139578256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).