ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23F4N5O3S2 — CID 156696320

About ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 156696320) has the molecular formula C21H23F4N5O3S2 and a molecular weight of 533.57 g/mol. Its IUPAC name is ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 156696320
• Molecular Formula: C21H23F4N5O3S2
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.12
• IUPAC Name: ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2F)sc2c1C[C@@H](NC(=S)Nc1cc(C(F)(F)F)nn1C)CC2
• InChI: InChI=1S/C21H23F4N5O3S2/c1-3-33-19(32)16-11-6-9(4-5-13(11)35-18(16)28-17(31)10-7-12(10)22)26-20(34)27-15-8-14(21(23,24)25)29-30(15)2/h8-10,12H,3-7H2,1-2H3,(H,28,31)(H2,26,27,34)/t9-,10-,12+/m0/s1
• InChIKey: BJWBNOZMTJMJQC-JBLDHEPKSA-N
• XLogP: 3.82
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 156696320) is ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2F)sc2c1C[C@@H](NC(=S)Nc1cc(C(F)(F)F)nn1C)CC2.

What is the InChIKey of ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BJWBNOZMTJMJQC-JBLDHEPKSA-N. The full InChI is InChI=1S/C21H23F4N5O3S2/c1-3-33-19(32)16-11-6-9(4-5-13(11)35-18(16)28-17(31)10-7-12(10)22)26-20(34)27-15-8-14(21(23,24)25)29-30(15)2/h8-10,12H,3-7H2,1-2H3,(H,28,31)(H2,26,27,34)/t9-,10-,12+/m0/s1.

What are the key properties of ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 533.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 156696320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).