4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid

C18H19N5O2S2 — CID 88994479

IUPAC4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
SMILESCCCCCNC(=S)Nc1ccc2ncc(-c3csc(C(=O)O)c3)nc2n1
InChIInChI=1S/C18H19N5O2S2/c1-2-3-4-7-19-18(26)23-15-6-5-12-16(22-15)21-13(9-20-12)11-8-14(17(24)25)27-10-11/h5-6,8-10H,2-4,7H2,1H3,(H,24,25)(H2,19,21,22,23,26)
InChIKeyMGLRQGFAYUFCNG-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.93
Rot. Bonds7

About 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid

4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid (PubChem CID 88994479) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
PubChem CID88994479
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
SMILESCCCCCNC(=S)Nc1ccc2ncc(-c3csc(C(=O)O)c3)nc2n1
InChIInChI=1S/C18H19N5O2S2/c1-2-3-4-7-19-18(26)23-15-6-5-12-16(22-15)21-13(9-20-12)11-8-14(17(24)25)27-10-11/h5-6,8-10H,2-4,7H2,1H3,(H,24,25)(H2,19,21,22,23,26)
InChIKeyMGLRQGFAYUFCNG-UHFFFAOYSA-N
XLogP3.93
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylthiophen-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88994439
1-[3-(4-methyl-1,3-thiazol-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993939
1-[3-(1-methylimidazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993879
methyl 2-methyl-5-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]furan-3-carboxylate
CID 88994190
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
N-[4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butyl]acetamide
CID 58881889
1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-pentylurea
CID 88994416
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-[3-(3-cyanophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
CID 66558012
4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid
CID 16727365
1-ethyl-3-(3-quinolin-3-ylpyrido[2,3-b]pyrazin-6-yl)urea
CID 16730528

Frequently Asked Questions

What is the IUPAC name of 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid (CID 88994479) is 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid is CCCCCNC(=S)Nc1ccc2ncc(-c3csc(C(=O)O)c3)nc2n1.
What is the InChIKey of 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid?
The InChIKey is MGLRQGFAYUFCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-2-3-4-7-19-18(26)23-15-6-5-12-16(22-15)21-13(9-20-12)11-8-14(17(24)25)27-10-11/h5-6,8-10H,2-4,7H2,1H3,(H,24,25)(H2,19,21,22,23,26).
What are the key properties of 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid?
4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid has a molecular weight of 401.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(pentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).