methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C20H16Cl2N2O4S — CID 58721823

IUPACmethyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(CC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-16(26)9-24-13-5-3-2-4-10(13)6-11(20(24)27)7-14(25)12-8-15-18(23-12)17(21)19(22)29-15/h2-5,8,11,23H,6-7,9H2,1H3
InChIKeyUBXOMRJUZVYXBB-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 58721823) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID58721823
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Namemethyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(CC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-16(26)9-24-13-5-3-2-4-10(13)6-11(20(24)27)7-14(25)12-8-15-18(23-12)17(21)19(22)29-15/h2-5,8,11,23H,6-7,9H2,1H3
InChIKeyUBXOMRJUZVYXBB-UHFFFAOYSA-N
XLogP4.49
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]acetate
CID 143009825
acetic acid;2,3-dichloro-N-[(1R)-1-(5-methoxypentan-2-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 143271486
2,3-dichloro-N-[1-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 143009823
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
2,3-dichloro-N-[1-(3-hydroxypropyl)-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 143009822
2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid
CID 143271483
methyl 2-(7-chloro-3-methyl-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 143235824
2-[[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]sulfanyl]propanoic acid
CID 69238485
2,3-dichloro-N-[2-(2-methoxyphenoxy)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 10156899
2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 90840020
N-hydroxy-2-[2-oxo-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-3,4-dihydroquinolin-3-yl]acetamide
CID 11772605
2-chloro-N-[1-(2-hydrazinyl-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58721826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 58721823) is methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is COC(=O)CN1C(=O)C(CC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21.
What is the InChIKey of methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is UBXOMRJUZVYXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-28-16(26)9-24-13-5-3-2-4-10(13)6-11(20(24)27)7-14(25)12-8-15-18(23-12)17(21)19(22)29-15/h2-5,8,11,23H,6-7,9H2,1H3.
What are the key properties of methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 451.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 58721823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).