2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

C24H30N2O5S — CID 167564658

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (PubChem CID 167564658) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• PubChem CID: 167564658
• Molecular Formula: C24H30N2O5S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• SMILES: CCOc1c(CC2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c(=O)c1=O.[H][H]
• InChI: InChI=1S/C24H28N2O5S.H2/c1-2-31-21-16(19(27)20(21)28)10-13-5-8-17-15(9-13)18(23(30)25-11-12-3-4-12)24(32-17)26-22(29)14-6-7-14;/h12-14H,2-11H2,1H3,(H,25,30)(H,26,29);1H
• InChIKey: FCTBZJJGNJUQSW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (CID 167564658) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is CCOc1c(CC2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c(=O)c1=O.[H][H].

What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The InChIKey is FCTBZJJGNJUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S.H2/c1-2-31-21-16(19(27)20(21)28)10-13-5-8-17-15(9-13)18(23(30)25-11-12-3-4-12)24(32-17)26-22(29)14-6-7-14;/h12-14H,2-11H2,1H3,(H,25,30)(H,26,29);1H.

What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen has a molecular weight of 458.58 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 167564658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).