3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide

C18H19BrN2O2S — CID 46040537

IUPAC3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccccc1Cn1c(C(=O)NC(C)C)cc2scc(Br)c21
InChIInChI=1S/C18H19BrN2O2S/c1-11(2)20-18(22)14-8-16-17(13(19)10-24-16)21(14)9-12-6-4-5-7-15(12)23-3/h4-8,10-11H,9H2,1-3H3,(H,20,22)
InChIKeyBLJVVNOFGNWGNV-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.66
Rot. Bonds5

About 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide

3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040537) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040537
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccccc1Cn1c(C(=O)NC(C)C)cc2scc(Br)c21
InChIInChI=1S/C18H19BrN2O2S/c1-11(2)20-18(22)14-8-16-17(13(19)10-24-16)21(14)9-12-6-4-5-7-15(12)23-3/h4-8,10-11H,9H2,1-3H3,(H,20,22)
InChIKeyBLJVVNOFGNWGNV-UHFFFAOYSA-N
XLogP4.66
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 46040549
ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327671
3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040414
3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040489
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
2-[(2-methoxyphenyl)methylamino]-N-(3-methylbutan-2-yl)acetamide
CID 60688505
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040393
4-[(2-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848744

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide (CID 46040537) is 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide is COc1ccccc1Cn1c(C(=O)NC(C)C)cc2scc(Br)c21.
What is the InChIKey of 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BLJVVNOFGNWGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-11(2)20-18(22)14-8-16-17(13(19)10-24-16)21(14)9-12-6-4-5-7-15(12)23-3/h4-8,10-11H,9H2,1-3H3,(H,20,22).
What are the key properties of 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).