2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide

C23H23BrN2O4S — CID 999626

IUPAC2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-13(2)20-11-18(21(25)27)23(31-20)26-22(28)14-4-9-19(29-3)15(10-14)12-30-17-7-5-16(24)6-8-17/h4-11,13H,12H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyYPAPEJHPNMEOEO-UHFFFAOYSA-N
MW503.42 g/mol
LogP5.57
Rot. Bonds8

About 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide

2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 999626) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID999626
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-13(2)20-11-18(21(25)27)23(31-20)26-22(28)14-4-9-19(29-3)15(10-14)12-30-17-7-5-16(24)6-8-17/h4-11,13H,12H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyYPAPEJHPNMEOEO-UHFFFAOYSA-N
XLogP5.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide (CID 999626) is 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccc(Br)cc1.
What is the InChIKey of 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is YPAPEJHPNMEOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-13(2)20-11-18(21(25)27)23(31-20)26-22(28)14-4-9-19(29-3)15(10-14)12-30-17-7-5-16(24)6-8-17/h4-11,13H,12H2,1-3H3,(H2,25,27)(H,26,28).
What are the key properties of 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 503.42 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 999626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).