(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate

C16H18N4O3S — CID 67370000

IUPAC(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate
SMILESCC(C)(CO)CNC(=O)Oc1c[nH]c2ncc(-c3cccs3)nc12
InChIInChI=1S/C16H18N4O3S/c1-16(2,9-21)8-19-15(22)23-11-7-18-14-13(11)20-10(6-17-14)12-4-3-5-24-12/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyOIFGVLFKWKQQEU-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.79
Rot. Bonds5

About (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate

(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate (PubChem CID 67370000) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate.

Molecular Properties

Compound Name(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate
PubChem CID67370000
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate
SMILESCC(C)(CO)CNC(=O)Oc1c[nH]c2ncc(-c3cccs3)nc12
InChIInChI=1S/C16H18N4O3S/c1-16(2,9-21)8-19-15(22)23-11-7-18-14-13(11)20-10(6-17-14)12-4-3-5-24-12/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyOIFGVLFKWKQQEU-UHFFFAOYSA-N
XLogP2.79
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 67371784
[2-(3-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-propan-2-ylcarbamate
CID 67371941
[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 67373310
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 130442798
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 130442805
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate
CID 130442816
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 130442838
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-benzylcarbamate
CID 130442846
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate
CID 130442863
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 130442865
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-piperidin-3-ylcarbamate
CID 130442882

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate?
The IUPAC name of (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate (CID 67370000) is (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate.
What is the SMILES notation for (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate?
The canonical SMILES for (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate is CC(C)(CO)CNC(=O)Oc1c[nH]c2ncc(-c3cccs3)nc12.
What is the InChIKey of (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate?
The InChIKey is OIFGVLFKWKQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,9-21)8-19-15(22)23-11-7-18-14-13(11)20-10(6-17-14)12-4-3-5-24-12/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,22).
What are the key properties of (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate?
(2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate has a molecular weight of 346.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl) N-(3-hydroxy-2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 67370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).