N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H17FN2O3S — CID 3225382

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O3S/c23-15-3-1-14(2-4-15)13-25-17-7-10-29-21(17)12-18(25)22(26)24-16-5-6-19-20(11-16)28-9-8-27-19/h1-7,10-12H,8-9,13H2,(H,24,26)
InChIKeyVLTWIOJOUDRXNF-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.91
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 3225382) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID3225382
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O3S/c23-15-3-1-14(2-4-15)13-25-17-7-10-29-21(17)12-18(25)22(26)24-16-5-6-19-20(11-16)28-9-8-27-19/h1-7,10-12H,8-9,13H2,(H,24,26)
InChIKeyVLTWIOJOUDRXNF-UHFFFAOYSA-N
XLogP4.91
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 3225382) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is VLTWIOJOUDRXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c23-15-3-1-14(2-4-15)13-25-17-7-10-29-21(17)12-18(25)22(26)24-16-5-6-19-20(11-16)28-9-8-27-19/h1-7,10-12H,8-9,13H2,(H,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 3225382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).