[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate

C25H30N4O3S — CID 67371102

IUPAC[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4ccc(OC(=O)NCC5CCCC5)s4)nc23)CCCCC1
InChIInChI=1S/C25H30N4O3S/c1-25(11-5-2-6-12-25)22(30)17-14-26-23-21(17)29-18(15-27-23)19-9-10-20(33-19)32-24(31)28-13-16-7-3-4-8-16/h9-10,14-16H,2-8,11-13H2,1H3,(H,26,27)(H,28,31)
InChIKeyDZIYHMSYYFYMOG-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.12
Rot. Bonds6

About [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate

[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate (PubChem CID 67371102) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate.

Molecular Properties

Compound Name[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate
PubChem CID67371102
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4ccc(OC(=O)NCC5CCCC5)s4)nc23)CCCCC1
InChIInChI=1S/C25H30N4O3S/c1-25(11-5-2-6-12-25)22(30)17-14-26-23-21(17)29-18(15-27-23)19-9-10-20(33-19)32-24(31)28-13-16-7-3-4-8-16/h9-10,14-16H,2-8,11-13H2,1H3,(H,26,27)(H,28,31)
InChIKeyDZIYHMSYYFYMOG-UHFFFAOYSA-N
XLogP6.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate?
The IUPAC name of [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate (CID 67371102) is [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate.
What is the SMILES notation for [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate?
The canonical SMILES for [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate is CC1(C(=O)c2c[nH]c3ncc(-c4ccc(OC(=O)NCC5CCCC5)s4)nc23)CCCCC1.
What is the InChIKey of [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate?
The InChIKey is DZIYHMSYYFYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(11-5-2-6-12-25)22(30)17-14-26-23-21(17)29-18(15-27-23)19-9-10-20(33-19)32-24(31)28-13-16-7-3-4-8-16/h9-10,14-16H,2-8,11-13H2,1H3,(H,26,27)(H,28,31).
What are the key properties of [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate?
[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate has a molecular weight of 466.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate is sourced from PubChem (CID 67371102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).