2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H35N5O3S — CID 146284103

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284103) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146284103
• Molecular Formula: C26H35N5O3S
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.25
• IUPAC Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CONC(Nc1ccc(C)cc1)NC1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C26H35N5O3S/c1-15-3-9-18(10-4-15)28-26(31-34-2)29-19-11-12-21-20(13-19)22(24(33)27-14-16-5-6-16)25(35-21)30-23(32)17-7-8-17/h3-4,9-10,16-17,19,26,28-29,31H,5-8,11-14H2,1-2H3,(H,27,33)(H,30,32)
• InChIKey: NWCYFLURHAQBFT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 103.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284103) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CONC(Nc1ccc(C)cc1)NC1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NWCYFLURHAQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-15-3-9-18(10-4-15)28-26(31-34-2)29-19-11-12-21-20(13-19)22(24(33)27-14-16-5-6-16)25(35-21)30-23(32)17-7-8-17/h3-4,9-10,16-17,19,26,28-29,31H,5-8,11-14H2,1-2H3,(H,27,33)(H,30,32).

What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(methoxyamino)-(4-methylanilino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).