N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H23N5O2S — CID 58522186

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C21H23N5O2S/c1-6-9-22-20(28)16-8-7-15(29-16)14-11-24-18-17(26-14)13(10-23-18)19(27)25-12(2)21(3,4)5/h1,7-8,10-12H,9H2,2-5H3,(H,22,28)(H,23,24)(H,25,27)/t12-/m0/s1
InChIKeyLUQSGRAWHITWNB-LBPRGKRZSA-N
MW409.52 g/mol
LogP3.21
Rot. Bonds5

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522186) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522186
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C21H23N5O2S/c1-6-9-22-20(28)16-8-7-15(29-16)14-11-24-18-17(26-14)13(10-23-18)19(27)25-12(2)21(3,4)5/h1,7-8,10-12H,9H2,2-5H3,(H,22,28)(H,23,24)(H,25,27)/t12-/m0/s1
InChIKeyLUQSGRAWHITWNB-LBPRGKRZSA-N
XLogP3.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522186) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LUQSGRAWHITWNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-6-9-22-20(28)16-8-7-15(29-16)14-11-24-18-17(26-14)13(10-23-18)19(27)25-12(2)21(3,4)5/h1,7-8,10-12H,9H2,2-5H3,(H,22,28)(H,23,24)(H,25,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).