methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate

C20H23N5O3S — CID 88994190

IUPACmethyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate
SMILESCCCCCNC(=S)Nc1ccc2ncc(-c3cc(C(=O)OC)c(C)o3)nc2n1
InChIInChI=1S/C20H23N5O3S/c1-4-5-6-9-21-20(29)25-17-8-7-14-18(24-17)23-15(11-22-14)16-10-13(12(2)28-16)19(26)27-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,21,23,24,25,29)
InChIKeyYSUKTWXNIKTQEY-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.86
Rot. Bonds7

About methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate

methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate (PubChem CID 88994190) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate
PubChem CID88994190
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Namemethyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate
SMILESCCCCCNC(=S)Nc1ccc2ncc(-c3cc(C(=O)OC)c(C)o3)nc2n1
InChIInChI=1S/C20H23N5O3S/c1-4-5-6-9-21-20(29)25-17-8-7-14-18(24-17)23-15(11-22-14)16-10-13(12(2)28-16)19(26)27-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,21,23,24,25,29)
InChIKeyYSUKTWXNIKTQEY-UHFFFAOYSA-N
XLogP3.86
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate with MolForge

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Related Compounds

1-[3-(1-methylimidazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993879
4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
CID 88994479
1-[3-(4-methyl-1,3-thiazol-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993939
1-[3-(4-methylthiophen-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88994439
1-pentyl-3-[3-(3H-pyrrol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 152976724
1-pentyl-3-[3-(1-propan-2-ylpyrazol-3-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88993922
1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-pentylurea
CID 88994416
1-ethyl-3-[3-(5-propan-2-ylfuran-2-yl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 70815127
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-ethyl-3-[3-(3H-pyrrol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 158662977
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
CID 140542166

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate (CID 88994190) is methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate is CCCCCNC(=S)Nc1ccc2ncc(-c3cc(C(=O)OC)c(C)o3)nc2n1.
What is the InChIKey of methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate?
The InChIKey is YSUKTWXNIKTQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-5-6-9-21-20(29)25-17-8-7-14-18(24-17)23-15(11-22-14)16-10-13(12(2)28-16)19(26)27-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,21,23,24,25,29).
What are the key properties of methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate?
methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate is sourced from PubChem (CID 88994190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).