3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

C19H18BrFN2O2S — CID 46040431

IUPAC3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1
InChIInChI=1S/C19H18BrFN2O2S/c20-15-11-26-17-8-16(19(24)22-9-14-5-2-6-25-14)23(18(15)17)10-12-3-1-4-13(21)7-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2,(H,22,24)
InChIKeyYRNUJTYVYBEHIY-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040431) has the molecular formula C19H18BrFN2O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040431
Molecular FormulaC19H18BrFN2O2S
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC Name3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1
InChIInChI=1S/C19H18BrFN2O2S/c20-15-11-26-17-8-16(19(24)22-9-14-5-2-6-25-14)23(18(15)17)10-12-3-1-4-13(21)7-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2,(H,22,24)
InChIKeyYRNUJTYVYBEHIY-UHFFFAOYSA-N
XLogP4.56
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327610
3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040414
3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040468
5-[(3-fluorophenyl)methyl]-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 95100053
5-[(3-fluorophenyl)methyl]-1-methyl-N-(oxolan-2-ylmethyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 53160810
4-benzyl-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327510
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
7-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 134072440
5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3451889
N-(oxolan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038852
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93040104
2-[(3-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94087831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040431) is 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1.
What is the InChIKey of 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YRNUJTYVYBEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S/c20-15-11-26-17-8-16(19(24)22-9-14-5-2-6-25-14)23(18(15)17)10-12-3-1-4-13(21)7-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2,(H,22,24).
What are the key properties of 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 437.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).