3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide

C18H18ClN3OS2 — CID 54587699

IUPAC3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide
SMILESCSCCC(NC(=O)c1sccc1Cl)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H18ClN3OS2/c1-24-9-8-14(22-18(23)16-13(19)7-10-25-16)17-20-11-15(21-17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyFWDNODOSFRVJDL-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.02
Rot. Bonds7

About 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide

3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide (PubChem CID 54587699) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide
PubChem CID54587699
Molecular FormulaC18H18ClN3OS2
Molecular Weight391.95 g/mol
Exact Mass391.06
IUPAC Name3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide
SMILESCSCCC(NC(=O)c1sccc1Cl)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H18ClN3OS2/c1-24-9-8-14(22-18(23)16-13(19)7-10-25-16)17-20-11-15(21-17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyFWDNODOSFRVJDL-UHFFFAOYSA-N
XLogP5.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide (CID 54587699) is 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide is CSCCC(NC(=O)c1sccc1Cl)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide?
The InChIKey is FWDNODOSFRVJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c1-24-9-8-14(22-18(23)16-13(19)7-10-25-16)17-20-11-15(21-17)12-5-3-2-4-6-12/h2-7,10-11,14H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide?
3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide has a molecular weight of 391.95 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 54587699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).