tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

C18H22N4O3S — CID 158374143

IUPACtert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC1=CCC(S(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)C=C1
InChIInChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)26(24)22-10-9-14-16(22)19-11-15(20-14)21-17(23)25-18(2,3)4/h5-7,9-11,13H,8H2,1-4H3,(H,20,21,23)
InChIKeyGUZHQRKGQUXJHH-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 158374143) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID158374143
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Nametert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC1=CCC(S(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)C=C1
InChIInChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)26(24)22-10-9-14-16(22)19-11-15(20-14)21-17(23)25-18(2,3)4/h5-7,9-11,13H,8H2,1-4H3,(H,20,21,23)
InChIKeyGUZHQRKGQUXJHH-UHFFFAOYSA-N
XLogP3.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 158374143) is tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is CC1=CCC(S(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)C=C1.
What is the InChIKey of tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is GUZHQRKGQUXJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)26(24)22-10-9-14-16(22)19-11-15(20-14)21-17(23)25-18(2,3)4/h5-7,9-11,13H,8H2,1-4H3,(H,20,21,23).
What are the key properties of tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 374.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 158374143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).