N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C14H16ClN3OS — CID 121240820

IUPACN-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(Cl)cn1)n1cccc1
InChIInChI=1S/C14H16ClN3OS/c1-20-9-6-12(18-7-2-3-8-18)14(19)17-13-5-4-11(15)10-16-13/h2-5,7-8,10,12H,6,9H2,1H3,(H,16,17,19)
InChIKeyGAPUIHHOLYCYMD-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.47
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121240820) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121240820
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(Cl)cn1)n1cccc1
InChIInChI=1S/C14H16ClN3OS/c1-20-9-6-12(18-7-2-3-8-18)14(19)17-13-5-4-11(15)10-16-13/h2-5,7-8,10,12H,6,9H2,1H3,(H,16,17,19)
InChIKeyGAPUIHHOLYCYMD-UHFFFAOYSA-N
XLogP3.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-phenyl-2-pyrrol-1-ylpropanamide
CID 121239964
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
CID 121240187
5-amino-N-(5-chloro-2-pyridinyl)-2-methylpentanamide
CID 104683574
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
4-methylsulfanyl-2-pyrrol-1-yl-N-(tetrazolo[1,5-a]pyridin-8-yl)butanamide
CID 121238884
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294681
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294671
(2S)-2-amino-N-(5-chloro-2-pyridinyl)propanamide
CID 61146165
2-amino-N-(5-chloro-2-pyridinyl)butanamide
CID 60779855
3-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911992
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240297

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121240820) is N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)Nc1ccc(Cl)cn1)n1cccc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is GAPUIHHOLYCYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-20-9-6-12(18-7-2-3-8-18)14(19)17-13-5-4-11(15)10-16-13/h2-5,7-8,10,12H,6,9H2,1H3,(H,16,17,19).
What are the key properties of N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 309.82 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121240820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).