1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide

C25H24ClN3O3S — CID 3237853

IUPAC1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30)
InChIKeyPNBKUALLLOJJCA-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide

1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 3237853) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID3237853
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30)
InChIKeyPNBKUALLLOJJCA-UHFFFAOYSA-N
XLogP5.17
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550710
Methyl 4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 9550735
1-[[4-[(4-fluorophenyl)methyl]-5-thieno[3,2-b]pyrrolyl]-oxomethyl]-N-(2-furanylmethyl)-4-piperidinecarboxamide
CID 3240671
[4-(Furan-2-carbonyl)piperazin-1-yl]-[1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methanone
CID 5308796
4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947856
4-methyl-N-[2-[(4-pyrrolidin-3-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913747
4-(4-Fluoro-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (furan-2-ylmethyl)-amide
CID 644788
4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (furan-2-ylmethyl)-amide
CID 651472
4-(4-Chlorobenzyl)-N-(3,4-dimethoxyphenethyl)-4H-thieno[3,2-B]pyrrole-5-carboxamide
CID 16010154
2-Chloro-4-ethyl-N-[(4-methoxyphenyl)methyl]-4H-thieno[3,2-B]pyrrole-5-carboxamide
CID 16010264
2-chloro-N-(4-ethoxyphenyl)-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 16010268
4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-furylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 16195321

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide (CID 3237853) is 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is PNBKUALLLOJJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide?
1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 3237853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).