ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H33N3O4S2 — CID 2430221

About ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2430221) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2430221
• Molecular Formula: C27H33N3O4S2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.19
• IUPAC Name: ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C27H33N3O4S2/c1-6-34-26(33)22-19-12-11-16(4)13-21(19)36-24(22)29-23(31)17(5)35-27-28-20-10-8-7-9-18(20)25(32)30(27)14-15(2)3/h7-10,15-17H,6,11-14H2,1-5H3,(H,29,31)/t16-,17-/m0/s1
• InChIKey: UIVFTABOAVBELL-IRXDYDNUSA-N
• XLogP: 5.53
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2430221) is ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UIVFTABOAVBELL-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c1-6-34-26(33)22-19-12-11-16(4)13-21(19)36-24(22)29-23(31)17(5)35-27-28-20-10-8-7-9-18(20)25(32)30(27)14-15(2)3/h7-10,15-17H,6,11-14H2,1-5H3,(H,29,31)/t16-,17-/m0/s1.

What are the key properties of ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 527.71 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2430221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).