1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one

C25H30N2O3S — CID 127037686

IUPAC1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one
SMILESCCCCC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H30N2O3S/c1-3-4-5-23(28)19-10-13-26(14-11-19)25(29)22-16-24-21(12-15-31-24)27(22)17-18-6-8-20(30-2)9-7-18/h6-9,12,15-16,19H,3-5,10-11,13-14,17H2,1-2H3
InChIKeyULFUUQUPLISBOS-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.37
Rot. Bonds8

About 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one

1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one (PubChem CID 127037686) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one
PubChem CID127037686
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one
SMILESCCCCC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H30N2O3S/c1-3-4-5-23(28)19-10-13-26(14-11-19)25(29)22-16-24-21(12-15-31-24)27(22)17-18-6-8-20(30-2)9-7-18/h6-9,12,15-16,19H,3-5,10-11,13-14,17H2,1-2H3
InChIKeyULFUUQUPLISBOS-UHFFFAOYSA-N
XLogP5.37
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one?
The IUPAC name of 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one (CID 127037686) is 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one?
The canonical SMILES for 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one is CCCCC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one?
The InChIKey is ULFUUQUPLISBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-3-4-5-23(28)19-10-13-26(14-11-19)25(29)22-16-24-21(12-15-31-24)27(22)17-18-6-8-20(30-2)9-7-18/h6-9,12,15-16,19H,3-5,10-11,13-14,17H2,1-2H3.
What are the key properties of 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one?
1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one has a molecular weight of 438.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one is sourced from PubChem (CID 127037686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).