N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide

C18H16ClN5O3S — CID 10024993

IUPACN-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESN/C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=N\O
InChIInChI=1S/C18H16ClN5O3S/c19-14-7-10-6-11(22-17(10)28-14)16(25)21-12-5-9-3-1-2-4-13(9)24(18(12)26)8-15(20)23-27/h1-4,6-7,12,22,27H,5,8H2,(H2,20,23)(H,21,25)
InChIKeyAPLROKHEHOSYBE-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.32
Rot. Bonds4

About N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide

N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10024993) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10024993
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC NameN-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESN/C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=N\O
InChIInChI=1S/C18H16ClN5O3S/c19-14-7-10-6-11(22-17(10)28-14)16(25)21-12-5-9-3-1-2-4-13(9)24(18(12)26)8-15(20)23-27/h1-4,6-7,12,22,27H,5,8H2,(H2,20,23)(H,21,25)
InChIKeyAPLROKHEHOSYBE-UHFFFAOYSA-N
XLogP2.32
TPSA123.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10024993) is N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is N/C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=N\O.
What is the InChIKey of N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is APLROKHEHOSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c19-14-7-10-6-11(22-17(10)28-14)16(25)21-12-5-9-3-1-2-4-13(9)24(18(12)26)8-15(20)23-27/h1-4,6-7,12,22,27H,5,8H2,(H2,20,23)(H,21,25).
What are the key properties of N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 417.88 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10024993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).