5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide

C25H20N2O4S — CID 15944672

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O
InChIInChI=1S/C25H20N2O4S/c1-14-21(11-15-6-9-19-20(10-15)31-13-30-19)32-25(22(14)23(26)28)27-24(29)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12H,11,13H2,1H3,(H2,26,28)(H,27,29)
InChIKeyGQOVZUDFQBBMGB-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.88
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide

5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide (PubChem CID 15944672) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide
PubChem CID15944672
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O
InChIInChI=1S/C25H20N2O4S/c1-14-21(11-15-6-9-19-20(10-15)31-13-30-19)32-25(22(14)23(26)28)27-24(29)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12H,11,13H2,1H3,(H2,26,28)(H,27,29)
InChIKeyGQOVZUDFQBBMGB-UHFFFAOYSA-N
XLogP4.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide (CID 15944672) is 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide?
The InChIKey is GQOVZUDFQBBMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-14-21(11-15-6-9-19-20(10-15)31-13-30-19)32-25(22(14)23(26)28)27-24(29)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12H,11,13H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide?
5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide is sourced from PubChem (CID 15944672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).