ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H21N5O5S2 — CID 21381251

About ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21381251) has the molecular formula C25H21N5O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 21381251
• Molecular Formula: C25H21N5O5S2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.10
• IUPAC Name: ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)sc2c1CCCC2
• InChI: InChI=1S/C25H21N5O5S2/c1-2-35-24(32)21-17-6-3-4-7-19(17)36-23(21)29-22(31)16(14-26)12-15-8-9-20(18(13-15)30(33)34)37-25-27-10-5-11-28-25/h5,8-13H,2-4,6-7H2,1H3,(H,29,31)/b16-12-
• InChIKey: OABPHIDKAZTTQK-VBKFSLOCSA-N
• XLogP: 5.20
• TPSA: 148.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21381251) is ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OABPHIDKAZTTQK-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H21N5O5S2/c1-2-35-24(32)21-17-6-3-4-7-19(17)36-23(21)29-22(31)16(14-26)12-15-8-9-20(18(13-15)30(33)34)37-25-27-10-5-11-28-25/h5,8-13H,2-4,6-7H2,1H3,(H,29,31)/b16-12-.

What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21381251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).