N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C17H16ClN3O3S — CID 39735329

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc21
InChIInChI=1S/C17H16ClN3O3S/c1-3-21-13-6-4-10(8-12(13)19-15(22)17(21)24)16(23)20(2)9-11-5-7-14(18)25-11/h4-8H,3,9H2,1-2H3,(H,19,22)
InChIKeyPIBLYYBLRMFHGZ-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.70
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 39735329) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID39735329
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc21
InChIInChI=1S/C17H16ClN3O3S/c1-3-21-13-6-4-10(8-12(13)19-15(22)17(21)24)16(23)20(2)9-11-5-7-14(18)25-11/h4-8H,3,9H2,1-2H3,(H,19,22)
InChIKeyPIBLYYBLRMFHGZ-UHFFFAOYSA-N
XLogP2.70
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 39735329) is N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc21.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is PIBLYYBLRMFHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-3-21-13-6-4-10(8-12(13)19-15(22)17(21)24)16(23)20(2)9-11-5-7-14(18)25-11/h4-8H,3,9H2,1-2H3,(H,19,22).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 39735329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).