5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

C19H25N3O2S — CID 167628911

About 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen

5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (PubChem CID 167628911) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• PubChem CID: 167628911
• Molecular Formula: C19H25N3O2S
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.17
• IUPAC Name: 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
• SMILES: N#CCC1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.[H][H]
• InChI: InChI=1S/C19H23N3O2S.H2/c20-8-7-11-3-6-15-14(9-11)16(18(24)21-10-12-1-2-12)19(25-15)22-17(23)13-4-5-13;/h11-13H,1-7,9-10H2,(H,21,24)(H,22,23);1H
• InChIKey: NMWIGNFGMDPPBM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The IUPAC name of 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen (CID 167628911) is 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The canonical SMILES for 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is N#CCC1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.[H][H].

What is the InChIKey of 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

The InChIKey is NMWIGNFGMDPPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.H2/c20-8-7-11-3-6-15-14(9-11)16(18(24)21-10-12-1-2-12)19(25-15)22-17(23)13-4-5-13;/h11-13H,1-7,9-10H2,(H,21,24)(H,22,23);1H.

What are the key properties of 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen?

5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen has a molecular weight of 359.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 167628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).