2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

C23H25N3O4S — CID 161455999

IUPAC2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCC1(C)OCC(CN2C(=O)C(c3cc4cc(C(N)=O)[nH]c4s3)Cc3ccccc32)CO1
InChIInChI=1S/C23H25N3O4S/c1-23(2)29-11-13(12-30-23)10-26-18-6-4-3-5-14(18)7-16(22(26)28)19-9-15-8-17(20(24)27)25-21(15)31-19/h3-6,8-9,13,16,25H,7,10-12H2,1-2H3,(H2,24,27)
InChIKeyWBDRWWHWOYJEPA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.40
Rot. Bonds4

About 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 161455999) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID161455999
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCC1(C)OCC(CN2C(=O)C(c3cc4cc(C(N)=O)[nH]c4s3)Cc3ccccc32)CO1
InChIInChI=1S/C23H25N3O4S/c1-23(2)29-11-13(12-30-23)10-26-18-6-4-3-5-14(18)7-16(22(26)28)19-9-15-8-17(20(24)27)25-21(15)31-19/h3-6,8-9,13,16,25H,7,10-12H2,1-2H3,(H2,24,27)
InChIKeyWBDRWWHWOYJEPA-UHFFFAOYSA-N
XLogP3.40
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3S)-3-amino-1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-3,4-dihydroquinolin-2-one
CID 129384424
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
N-[1-(2-hydroxybutyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-methyl-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 142801763
N-[1-[3-(dimethylamino)-2-hydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-methyl-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 142801764
1-hydroxy-2,3-dihydroindole-2-carboxamide
CID 154385524
2-chloro-6-[1-(2-methylsulfonylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]thieno[2,3-b]pyrrole-5-carboxamide
CID 175253476
3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide
CID 91307707
2-chloro-N-[1-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 143009843
N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72994312
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58717470
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N,N-dimethylacetamide
CID 68898482
2-(3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 119958653

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 161455999) is 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is CC1(C)OCC(CN2C(=O)C(c3cc4cc(C(N)=O)[nH]c4s3)Cc3ccccc32)CO1.
What is the InChIKey of 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is WBDRWWHWOYJEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2)29-11-13(12-30-23)10-26-18-6-4-3-5-14(18)7-16(22(26)28)19-9-15-8-17(20(24)27)25-21(15)31-19/h3-6,8-9,13,16,25H,7,10-12H2,1-2H3,(H2,24,27).
What are the key properties of 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 161455999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).