methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

C23H22N2O6S2 — CID 4609872

IUPACmethyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N2O6S2/c1-30-23(27)21-19(15-20(32-21)16-5-3-2-4-6-16)24-22(26)17-7-9-18(10-8-17)33(28,29)25-11-13-31-14-12-25/h2-10,15H,11-14H2,1H3,(H,24,26)
InChIKeyBHZUNFHRJJMTGD-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.47
Rot. Bonds6

About methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 4609872) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID4609872
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Namemethyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N2O6S2/c1-30-23(27)21-19(15-20(32-21)16-5-3-2-4-6-16)24-22(26)17-7-9-18(10-8-17)33(28,29)25-11-13-31-14-12-25/h2-10,15H,11-14H2,1H3,(H,24,26)
InChIKeyBHZUNFHRJJMTGD-UHFFFAOYSA-N
XLogP3.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (CID 4609872) is methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is BHZUNFHRJJMTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-30-23(27)21-19(15-20(32-21)16-5-3-2-4-6-16)24-22(26)17-7-9-18(10-8-17)33(28,29)25-11-13-31-14-12-25/h2-10,15H,11-14H2,1H3,(H,24,26).
What are the key properties of methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 4609872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).