1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea

C17H13ClN8O3S — CID 87656517

IUPAC1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3c(Cl)cc([N+](=O)[O-])cc3C#N)nc2n1
InChIInChI=1S/C17H13ClN8O3S/c1-2-20-17(27)25(30)14-4-3-12-16(24-14)23-13(8-21-12)22-15-9(7-19)5-10(26(28)29)6-11(15)18/h3-6,8,30H,2H2,1H3,(H,20,27)(H,22,23,24)
InChIKeyDBGHDORVUOXDKM-UHFFFAOYSA-N
MW444.86 g/mol
LogP3.58
Rot. Bonds5

About 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea

1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea (PubChem CID 87656517) has the molecular formula C17H13ClN8O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
PubChem CID87656517
Molecular FormulaC17H13ClN8O3S
Molecular Weight444.86 g/mol
Exact Mass444.05
IUPAC Name1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3c(Cl)cc([N+](=O)[O-])cc3C#N)nc2n1
InChIInChI=1S/C17H13ClN8O3S/c1-2-20-17(27)25(30)14-4-3-12-16(24-14)23-13(8-21-12)22-15-9(7-19)5-10(26(28)29)6-11(15)18/h3-6,8,30H,2H2,1H3,(H,20,27)(H,22,23,24)
InChIKeyDBGHDORVUOXDKM-UHFFFAOYSA-N
XLogP3.58
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The IUPAC name of 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea (CID 87656517) is 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea.
What is the SMILES notation for 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The canonical SMILES for 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea is CCNC(=O)N(S)c1ccc2ncc(Nc3c(Cl)cc([N+](=O)[O-])cc3C#N)nc2n1.
What is the InChIKey of 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The InChIKey is DBGHDORVUOXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN8O3S/c1-2-20-17(27)25(30)14-4-3-12-16(24-14)23-13(8-21-12)22-15-9(7-19)5-10(26(28)29)6-11(15)18/h3-6,8,30H,2H2,1H3,(H,20,27)(H,22,23,24).
What are the key properties of 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea has a molecular weight of 444.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-cyano-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea is sourced from PubChem (CID 87656517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).