methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25N3O4S2 — CID 135888825

About methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135888825) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135888825
• Molecular Formula: C21H25N3O4S2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.13
• IUPAC Name: methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C21H25N3O4S2/c1-11-7-8-13-15(9-11)30-19(17(13)20(27)28-2)23-16(25)10-29-21-22-14-6-4-3-5-12(14)18(26)24-21/h11H,3-10H2,1-2H3,(H,23,25)(H,22,24,26)/t11-/m1/s1
• InChIKey: HXRDSFKYJKIMPD-LLVKDONJSA-N
• XLogP: 3.35
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135888825) is methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@@H](C)C2.

What is the InChIKey of methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HXRDSFKYJKIMPD-LLVKDONJSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-11-7-8-13-15(9-11)30-19(17(13)20(27)28-2)23-16(25)10-29-21-22-14-6-4-3-5-12(14)18(26)24-21/h11H,3-10H2,1-2H3,(H,23,25)(H,22,24,26)/t11-/m1/s1.

What are the key properties of methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135888825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).