ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate

C20H23N5O3S — CID 70815000

IUPACethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
SMILESCCCCCNC(=O)Nc1ccc2ncc(-c3csc(C(=O)OCC)c3)nc2n1
InChIInChI=1S/C20H23N5O3S/c1-3-5-6-9-21-20(27)25-17-8-7-14-18(24-17)23-15(11-22-14)13-10-16(29-12-13)19(26)28-4-2/h7-8,10-12H,3-6,9H2,1-2H3,(H2,21,23,24,25,27)
InChIKeyVFLXDEQOMLFNAD-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.24
Rot. Bonds8

About ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate

ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate (PubChem CID 70815000) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
PubChem CID70815000
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
SMILESCCCCCNC(=O)Nc1ccc2ncc(-c3csc(C(=O)OCC)c3)nc2n1
InChIInChI=1S/C20H23N5O3S/c1-3-5-6-9-21-20(27)25-17-8-7-14-18(24-17)23-15(11-22-14)13-10-16(29-12-13)19(26)28-4-2/h7-8,10-12H,3-6,9H2,1-2H3,(H2,21,23,24,25,27)
InChIKeyVFLXDEQOMLFNAD-UHFFFAOYSA-N
XLogP4.24
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
2-(3,6-dihydro-2H-pyran-4-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
CID 118463840
Ethyl 4-[(3-thiophen-2-ylquinoxalin-2-yl)amino]benzoate
CID 385744
Propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
CID 144680993
Methyl 4-fluoro-3-[(pyrido[2,3-b]pyrazin-6-ylamino)methyl]-1-benzothiophene-2-carboxylate
CID 133301901
Ethyl 3-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 20867609
methyl 4-({3-[3-(2-thienylmethyl)-3H-imidazo[4,5-b]pyridin-2-yl]propanoyl}amino)benzoate
CID 20867660
Ethyl 2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 132457927
Methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
CID 10502029
Methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate
CID 10524315
ethyl 5-[8-amino-2-[(3S)-piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylate
CID 24865061
pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 25152885

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate (CID 70815000) is ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate is CCCCCNC(=O)Nc1ccc2ncc(-c3csc(C(=O)OCC)c3)nc2n1.
What is the InChIKey of ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The InChIKey is VFLXDEQOMLFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-5-6-9-21-20(27)25-17-8-7-14-18(24-17)23-15(11-22-14)13-10-16(29-12-13)19(26)28-4-2/h7-8,10-12H,3-6,9H2,1-2H3,(H2,21,23,24,25,27).
What are the key properties of ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(pentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70815000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).