[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone

C18H20ClN3O3S — CID 155510012

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3c(Cl)ccc4ncccc34)C[C@@H]12
InChIInChI=1S/C18H20ClN3O3S/c1-21(2)15-10-26(24,25)16-9-22(8-12(15)16)18(23)17-11-4-3-7-20-14(11)6-5-13(17)19/h3-7,12,15-16H,8-10H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyYPYUNCAIICWLOH-MAZHCROVSA-N
MW393.90 g/mol
LogP1.69
Rot. Bonds2

About [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone (PubChem CID 155510012) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone
PubChem CID155510012
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3c(Cl)ccc4ncccc34)C[C@@H]12
InChIInChI=1S/C18H20ClN3O3S/c1-21(2)15-10-26(24,25)16-9-22(8-12(15)16)18(23)17-11-4-3-7-20-14(11)6-5-13(17)19/h3-7,12,15-16H,8-10H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyYPYUNCAIICWLOH-MAZHCROVSA-N
XLogP1.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone with MolForge

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Related Compounds

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 154819375
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone
CID 154819992
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110107959
2-(6-chloroquinoline-5-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598613
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 154820103
(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026054
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(3-methoxyphenyl)ethanone
CID 155503193
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
CID 163333823
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(2,5-dimethylphenyl)ethanone;acetic acid
CID 155940812
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 72900733
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2R)-2-[(6-chloroquinoline-5-carbonyl)amino]hexanoic acid
CID 166384100

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone?
The IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone (CID 155510012) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone is CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3c(Cl)ccc4ncccc34)C[C@@H]12.
What is the InChIKey of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone?
The InChIKey is YPYUNCAIICWLOH-MAZHCROVSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-21(2)15-10-26(24,25)16-9-22(8-12(15)16)18(23)17-11-4-3-7-20-14(11)6-5-13(17)19/h3-7,12,15-16H,8-10H2,1-2H3/t12-,15+,16-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone?
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone has a molecular weight of 393.90 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone is sourced from PubChem (CID 155510012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).