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3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen

C23H22N2O4S — CID 159003938

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccsc1C(N)=O.[H][H]
InChIInChI=1S/C23H20N2O4S.H2/c1-13-2-4-15(11-17(13)16-6-9-30-20(16)21(24)26)25-22(27)23(7-8-23)14-3-5-18-19(10-14)29-12-28-18;/h2-6,9-11H,7-8,12H2,1H3,(H2,24,26)(H,25,27);1H
InChIKeyJRRJCYASJWTVBL-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.47
Rot. Bonds5

About 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen (PubChem CID 159003938) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen
PubChem CID159003938
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccsc1C(N)=O.[H][H]
InChIInChI=1S/C23H20N2O4S.H2/c1-13-2-4-15(11-17(13)16-6-9-30-20(16)21(24)26)25-22(27)23(7-8-23)14-3-5-18-19(10-14)29-12-28-18;/h2-6,9-11H,7-8,12H2,1H3,(H2,24,26)(H,25,27);1H
InChIKeyJRRJCYASJWTVBL-UHFFFAOYSA-N
XLogP4.47
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen?
The IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen (CID 159003938) is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen?
The canonical SMILES for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccsc1C(N)=O.[H][H].
What is the InChIKey of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen?
The InChIKey is JRRJCYASJWTVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S.H2/c1-13-2-4-15(11-17(13)16-6-9-30-20(16)21(24)26)25-22(27)23(7-8-23)14-3-5-18-19(10-14)29-12-28-18;/h2-6,9-11H,7-8,12H2,1H3,(H2,24,26)(H,25,27);1H.
What are the key properties of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen?
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen has a molecular weight of 422.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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