4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide

C18H19N3OS — CID 121240187

IUPAC4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
SMILESCSCCC(C(=O)Nc1cccc2ncccc12)n1cccc1
InChIInChI=1S/C18H19N3OS/c1-23-13-9-17(21-11-2-3-12-21)18(22)20-16-8-4-7-15-14(16)6-5-10-19-15/h2-8,10-12,17H,9,13H2,1H3,(H,20,22)
InChIKeyOAYYYBJEKSNVEK-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.97
Rot. Bonds6

About 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide

4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide (PubChem CID 121240187) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
PubChem CID121240187
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
SMILESCSCCC(C(=O)Nc1cccc2ncccc12)n1cccc1
InChIInChI=1S/C18H19N3OS/c1-23-13-9-17(21-11-2-3-12-21)18(22)20-16-8-4-7-15-14(16)6-5-10-19-15/h2-8,10-12,17H,9,13H2,1H3,(H,20,22)
InChIKeyOAYYYBJEKSNVEK-UHFFFAOYSA-N
XLogP3.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240638
2-methylsulfanyl-N-quinolin-5-ylpropanamide
CID 47188211
2-phenyl-2-pyrrol-1-yl-N-quinolin-5-ylacetamide
CID 52992860
4-methylsulfanyl-2-pyrrol-1-yl-N-(tetrazolo[1,5-a]pyridin-8-yl)butanamide
CID 121238884
2-bromo-N-quinolin-5-ylpropanamide
CID 107902854
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240820
1-[(2R)-butan-2-yl]-3-quinolin-5-ylurea
CID 51928178
2-amino-N-quinolin-5-ylhexanamide
CID 54928381
2,3-dimethyl-4-oxo-4-(quinolin-5-ylamino)butanoic acid
CID 103496081
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34854474
2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 42944877
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121239761

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide?
The IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide (CID 121240187) is 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide?
The canonical SMILES for 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide is CSCCC(C(=O)Nc1cccc2ncccc12)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide?
The InChIKey is OAYYYBJEKSNVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-23-13-9-17(21-11-2-3-12-21)18(22)20-16-8-4-7-15-14(16)6-5-10-19-15/h2-8,10-12,17H,9,13H2,1H3,(H,20,22).
What are the key properties of 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide?
4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide has a molecular weight of 325.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide is sourced from PubChem (CID 121240187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).