[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H28N4O4S — CID 170623927

About [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623927) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170623927
• Molecular Formula: C21H28N4O4S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.18
• IUPAC Name: [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: Cc1c(Nc2ccc3c(c2)CCS3(=O)=O)n[nH]c1[C@H]1CC[C@@H](OC(=O)NC(C)C)C1
• InChI: InChI=1S/C21H28N4O4S/c1-12(2)22-21(26)29-17-6-4-15(11-17)19-13(3)20(25-24-19)23-16-5-7-18-14(10-16)8-9-30(18,27)28/h5,7,10,12,15,17H,4,6,8-9,11H2,1-3H3,(H,22,26)(H2,23,24,25)/t15-,17+/m0/s1
• InChIKey: QBCNDYWUIDCMMI-DOTOQJQBSA-N
• XLogP: 3.56
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623927) is [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is Cc1c(Nc2ccc3c(c2)CCS3(=O)=O)n[nH]c1[C@H]1CC[C@@H](OC(=O)NC(C)C)C1.

What is the InChIKey of [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is QBCNDYWUIDCMMI-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12(2)22-21(26)29-17-6-4-15(11-17)19-13(3)20(25-24-19)23-16-5-7-18-14(10-16)8-9-30(18,27)28/h5,7,10,12,15,17H,4,6,8-9,11H2,1-3H3,(H,22,26)(H2,23,24,25)/t15-,17+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 432.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).