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

C18H15ClN4O4S — CID 10002122

IUPAC2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO
InChIInChI=1S/C18H15ClN4O4S/c19-14-7-10-6-11(21-17(10)28-14)16(25)20-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(24)22-27/h1-4,6-7,12,21,27H,5,8H2,(H,20,25)(H,22,24)
InChIKeyLKQFQMHHTDYTJF-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.08
Rot. Bonds4

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

2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10002122) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10002122
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO
InChIInChI=1S/C18H15ClN4O4S/c19-14-7-10-6-11(21-17(10)28-14)16(25)20-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(24)22-27/h1-4,6-7,12,21,27H,5,8H2,(H,20,25)(H,22,24)
InChIKeyLKQFQMHHTDYTJF-UHFFFAOYSA-N
XLogP2.08
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10002122) is 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO.
What is the InChIKey of 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is LKQFQMHHTDYTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c19-14-7-10-6-11(21-17(10)28-14)16(25)20-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(24)22-27/h1-4,6-7,12,21,27H,5,8H2,(H,20,25)(H,22,24).
What are the key properties of 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10002122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).