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

C18H15ClN4O3S — CID 10476254

IUPACN-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESNC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,22H,5,8H2,(H2,20,24)(H,21,25)
InChIKeyXAXUXVNWAUEYTR-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.06
Rot. Bonds4

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

N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 10476254) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID10476254
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC NameN-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESNC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIInChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,22H,5,8H2,(H2,20,24)(H,21,25)
InChIKeyXAXUXVNWAUEYTR-UHFFFAOYSA-N
XLogP2.06
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 10476254) is N-[1-(2-amino-2-oxoethyl)-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-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is XAXUXVNWAUEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,22H,5,8H2,(H2,20,24)(H,21,25).
What are the key properties of N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 402.86 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 10476254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).