2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide

C23H21BrN2O2S — CID 42848786

IUPAC2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)NC(C)c3ccccc3)cc3sc(Br)cc32)c1
InChIInChI=1S/C23H21BrN2O2S/c1-15(17-8-4-3-5-9-17)25-23(27)20-12-21-19(13-22(24)29-21)26(20)14-16-7-6-10-18(11-16)28-2/h3-13,15H,14H2,1-2H3,(H,25,27)
InChIKeyNRABAGZZNXZMJR-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.01
Rot. Bonds6

About 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide

2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848786) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848786
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)NC(C)c3ccccc3)cc3sc(Br)cc32)c1
InChIInChI=1S/C23H21BrN2O2S/c1-15(17-8-4-3-5-9-17)25-23(27)20-12-21-19(13-22(24)29-21)26(20)14-16-7-6-10-18(11-16)28-2/h3-13,15H,14H2,1-2H3,(H,25,27)
InChIKeyNRABAGZZNXZMJR-UHFFFAOYSA-N
XLogP6.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methyl]-2-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324417
6-[(3-methoxyphenyl)methyl]-N-[(1S)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 93116816
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
4-[(4-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156383
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
4-benzyl-N-[(1S)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 51889638
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040335
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
1-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)indazole-6-carboxamide
CID 53084634

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 42848786) is 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is COc1cccc(Cn2c(C(=O)NC(C)c3ccccc3)cc3sc(Br)cc32)c1.
What is the InChIKey of 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NRABAGZZNXZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-15(17-8-4-3-5-9-17)25-23(27)20-12-21-19(13-22(24)29-21)26(20)14-16-7-6-10-18(11-16)28-2/h3-13,15H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).