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

C19H19N5O3S2 — CID 88993969

IUPACethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc3ccc(N(S)C(=O)NCC4CC4)nc3n2)cs1
InChIInChI=1S/C19H19N5O3S2/c1-2-27-18(25)15-7-12(10-29-15)14-9-20-13-5-6-16(23-17(13)22-14)24(28)19(26)21-8-11-3-4-11/h5-7,9-11,28H,2-4,8H2,1H3,(H,21,26)
InChIKeyBIUVITSUNMOQAO-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.70
Rot. Bonds6

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

ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate (PubChem CID 88993969) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
PubChem CID88993969
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Nameethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc3ccc(N(S)C(=O)NCC4CC4)nc3n2)cs1
InChIInChI=1S/C19H19N5O3S2/c1-2-27-18(25)15-7-12(10-29-15)14-9-20-13-5-6-16(23-17(13)22-14)24(28)19(26)21-8-11-3-4-11/h5-7,9-11,28H,2-4,8H2,1H3,(H,21,26)
InChIKeyBIUVITSUNMOQAO-UHFFFAOYSA-N
XLogP3.70
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate (CID 88993969) is ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate is CCOC(=O)c1cc(-c2cnc3ccc(N(S)C(=O)NCC4CC4)nc3n2)cs1.
What is the InChIKey of ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
The InChIKey is BIUVITSUNMOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-2-27-18(25)15-7-12(10-29-15)14-9-20-13-5-6-16(23-17(13)22-14)24(28)19(26)21-8-11-3-4-11/h5-7,9-11,28H,2-4,8H2,1H3,(H,21,26).
What are the key properties of ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate?
ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 88993969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).