ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H31N5O4S2 — CID 137239006

About ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 137239006) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 137239006
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)sc2c1CCCC2
• InChI: InChI=1S/C28H31N5O4S2/c1-5-20(25(35)31-26-22(27(36)37-6-2)18-9-7-8-10-21(18)38-26)39-28-30-23(19(15-29)24(34)32-28)16-11-13-17(14-12-16)33(3)4/h11-14,20H,5-10H2,1-4H3,(H,31,35)(H,30,32,34)/t20-/m0/s1
• InChIKey: LOCPQVWYSLKLHK-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 137239006) is ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LOCPQVWYSLKLHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-5-20(25(35)31-26-22(27(36)37-6-2)18-9-7-8-10-21(18)38-26)39-28-30-23(19(15-29)24(34)32-28)16-11-13-17(14-12-16)33(3)4/h11-14,20H,5-10H2,1-4H3,(H,31,35)(H,30,32,34)/t20-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 137239006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).