N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H26N2O5S2 — CID 4877362

IUPACN-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(s2)CCC(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S2/c1-14-3-6-18-15(11-14)12-19(29-18)21(24)22-16-4-5-17(27-2)20(13-16)30(25,26)23-7-9-28-10-8-23/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24)
InChIKeyWVQUAKWCCMVEFC-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.15
Rot. Bonds5

About N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4877362) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4877362
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC NameN-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(s2)CCC(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S2/c1-14-3-6-18-15(11-14)12-19(29-18)21(24)22-16-4-5-17(27-2)20(13-16)30(25,26)23-7-9-28-10-8-23/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24)
InChIKeyWVQUAKWCCMVEFC-UHFFFAOYSA-N
XLogP3.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4877362) is N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2cc3c(s2)CCC(C)C3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WVQUAKWCCMVEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-14-3-6-18-15(11-14)12-19(29-18)21(24)22-16-4-5-17(27-2)20(13-16)30(25,26)23-7-9-28-10-8-23/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24).
What are the key properties of N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4877362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).