1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide

C20H24N4O4S2 — CID 42931910

IUPAC1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)N1CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC1)C2
InChIInChI=1S/C20H24N4O4S2/c1-13-3-4-14-10-18(29-17(14)9-13)20(26)23-5-7-24(8-6-23)30(27,28)15-11-16(19(21)25)22(2)12-15/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,21,25)
InChIKeyWYJMDVHTVLGXBZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP0.98
Rot. Bonds4

About 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide

1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide (PubChem CID 42931910) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
PubChem CID42931910
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)N1CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC1)C2
InChIInChI=1S/C20H24N4O4S2/c1-13-3-4-14-10-18(29-17(14)9-13)20(26)23-5-7-24(8-6-23)30(27,28)15-11-16(19(21)25)22(2)12-15/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,21,25)
InChIKeyWYJMDVHTVLGXBZ-UHFFFAOYSA-N
XLogP0.98
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide (CID 42931910) is 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide is Cc1ccc2c(c1)SC(C(=O)N1CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC1)C2.
What is the InChIKey of 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The InChIKey is WYJMDVHTVLGXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-13-3-4-14-10-18(29-17(14)9-13)20(26)23-5-7-24(8-6-23)30(27,28)15-11-16(19(21)25)22(2)12-15/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H2,21,25).
What are the key properties of 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 42931910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).