ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H29N3O4S2 — CID 2434691

About ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2434691) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2434691
• Molecular Formula: C25H29N3O4S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.16
• IUPAC Name: ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)CC)sc2c1CCCC2
• InChI: InChI=1S/C25H29N3O4S2/c1-4-15(3)28-23(30)16-10-6-8-12-18(16)26-25(28)33-14-20(29)27-22-21(24(31)32-5-2)17-11-7-9-13-19(17)34-22/h6,8,10,12,15H,4-5,7,9,11,13-14H2,1-3H3,(H,27,29)/t15-/m1/s1
• InChIKey: QJAUTDCSQDIKMC-OAHLLOKOSA-N
• XLogP: 5.22
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2434691) is ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)CC)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QJAUTDCSQDIKMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-4-15(3)28-23(30)16-10-6-8-12-18(16)26-25(28)33-14-20(29)27-22-21(24(31)32-5-2)17-11-7-9-13-19(17)34-22/h6,8,10,12,15H,4-5,7,9,11,13-14H2,1-3H3,(H,27,29)/t15-/m1/s1.

What are the key properties of ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2434691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).