N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C26H27N5O3S2 — CID 159052644

About N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159052644) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159052644
• Molecular Formula: C26H27N5O3S2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCCCN(CC#N)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CC(=O)S5)c23)C1
• InChI: InChI=1S/C26H27N5O3S2/c1-3-4-8-31(9-7-27)26(33)15-5-6-17-21(11-15)36-25-23(17)24(28-14-29-25)30-18-13-20-16(10-19(18)34-2)12-22(32)35-20/h10,13-15H,3-6,8-9,11-12H2,1-2H3,(H,28,29,30)
• InChIKey: RZYCJTVRBHBIOU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159052644) is N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCCCN(CC#N)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CC(=O)S5)c23)C1.

What is the InChIKey of N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is RZYCJTVRBHBIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-3-4-8-31(9-7-27)26(33)15-5-6-17-21(11-15)36-25-23(17)24(28-14-29-25)30-18-13-20-16(10-19(18)34-2)12-22(32)35-20/h10,13-15H,3-6,8-9,11-12H2,1-2H3,(H,28,29,30).

What are the key properties of N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-(cyanomethyl)-4-[(5-methoxy-2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159052644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).