[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

C18H15BrF2N2O2S — CID 46040094

IUPAC[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2sc(Br)cc2n1Cc1ccc(F)c(F)c1)N1CCOCC1
InChIInChI=1S/C18H15BrF2N2O2S/c19-17-9-14-16(26-17)8-15(18(24)22-3-5-25-6-4-22)23(14)10-11-1-2-12(20)13(21)7-11/h1-2,7-9H,3-6,10H2
InChIKeyVUQHFQQNEHCQCI-UHFFFAOYSA-N
MW441.30 g/mol
LogP4.26
Rot. Bonds3

About [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 46040094) has the molecular formula C18H15BrF2N2O2S and a molecular weight of 441.30 g/mol. Its IUPAC name is [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID46040094
Molecular FormulaC18H15BrF2N2O2S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2sc(Br)cc2n1Cc1ccc(F)c(F)c1)N1CCOCC1
InChIInChI=1S/C18H15BrF2N2O2S/c19-17-9-14-16(26-17)8-15(18(24)22-3-5-25-6-4-22)23(14)10-11-1-2-12(20)13(21)7-11/h1-2,7-9H,3-6,10H2
InChIKeyVUQHFQQNEHCQCI-UHFFFAOYSA-N
XLogP4.26
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-bromophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46039623
[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039994
[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46040020
[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039977
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040359
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039956
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039856
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42848694
4-[(3,4-difluorophenyl)methyl]-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039675
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 46040094) is [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is O=C(c1cc2sc(Br)cc2n1Cc1ccc(F)c(F)c1)N1CCOCC1.
What is the InChIKey of [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is VUQHFQQNEHCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O2S/c19-17-9-14-16(26-17)8-15(18(24)22-3-5-25-6-4-22)23(14)10-11-1-2-12(20)13(21)7-11/h1-2,7-9H,3-6,10H2.
What are the key properties of [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 441.30 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46040094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).