2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34BrN3O5S — CID 3510314

IUPAC2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C28H34BrN3O5S/c1-20-9-11-22(38-20)18-31(14-13-21-10-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-24-8-6-5-7-23(24)29/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34)
InChIKeyRIVDFMAXHAPFTO-UHFFFAOYSA-N
MW604.57 g/mol
LogP5.59
Rot. Bonds13

About 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3510314) has the molecular formula C28H34BrN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3510314
Molecular FormulaC28H34BrN3O5S
Molecular Weight604.57 g/mol
Exact Mass603.14
IUPAC Name2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C28H34BrN3O5S/c1-20-9-11-22(38-20)18-31(14-13-21-10-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-24-8-6-5-7-23(24)29/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34)
InChIKeyRIVDFMAXHAPFTO-UHFFFAOYSA-N
XLogP5.59
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4529116
2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3505756
2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038838
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4277313
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757
2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4656217
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3455640
2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4263488
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3958735
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552679
2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3895102

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3510314) is 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RIVDFMAXHAPFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O5S/c1-20-9-11-22(38-20)18-31(14-13-21-10-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-24-8-6-5-7-23(24)29/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 604.57 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3510314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).