1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea

C16H13Cl2N7O3S — CID 87654467

IUPAC1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3cc(Cl)c([N+](=O)[O-])cc3Cl)nc2n1
InChIInChI=1S/C16H13Cl2N7O3S/c1-2-19-16(26)24(29)14-4-3-10-15(23-14)22-13(7-20-10)21-11-5-9(18)12(25(27)28)6-8(11)17/h3-7,29H,2H2,1H3,(H,19,26)(H,21,22,23)
InChIKeySTEZPNCRKVCOND-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.36
Rot. Bonds5

About 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea

1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea (PubChem CID 87654467) has the molecular formula C16H13Cl2N7O3S and a molecular weight of 454.30 g/mol. Its IUPAC name is 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
PubChem CID87654467
Molecular FormulaC16H13Cl2N7O3S
Molecular Weight454.30 g/mol
Exact Mass453.02
IUPAC Name1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3cc(Cl)c([N+](=O)[O-])cc3Cl)nc2n1
InChIInChI=1S/C16H13Cl2N7O3S/c1-2-19-16(26)24(29)14-4-3-10-15(23-14)22-13(7-20-10)21-11-5-9(18)12(25(27)28)6-8(11)17/h3-7,29H,2H2,1H3,(H,19,26)(H,21,22,23)
InChIKeySTEZPNCRKVCOND-UHFFFAOYSA-N
XLogP4.36
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The IUPAC name of 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea (CID 87654467) is 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea.
What is the SMILES notation for 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The canonical SMILES for 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea is CCNC(=O)N(S)c1ccc2ncc(Nc3cc(Cl)c([N+](=O)[O-])cc3Cl)nc2n1.
What is the InChIKey of 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
The InChIKey is STEZPNCRKVCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7O3S/c1-2-19-16(26)24(29)14-4-3-10-15(23-14)22-13(7-20-10)21-11-5-9(18)12(25(27)28)6-8(11)17/h3-7,29H,2H2,1H3,(H,19,26)(H,21,22,23).
What are the key properties of 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea?
1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea has a molecular weight of 454.30 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea is sourced from PubChem (CID 87654467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).