ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate

C31H42N4O3S2 — CID 142864084

About ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate

ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate (PubChem CID 142864084) has the molecular formula C31H42N4O3S2 and a molecular weight of 582.84 g/mol. Its IUPAC name is ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate
• PubChem CID: 142864084
• Molecular Formula: C31H42N4O3S2
• Molecular Weight: 582.84 g/mol
• Exact Mass: 582.27
• IUPAC Name: ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate
• SMILES: CCOC(=O)NC(=S)NC[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3CCCC3CC)cc12
• InChI: InChI=1S/C31H42N4O3S2/c1-8-22-11-10-12-35(22)28(36)31(6,7)24-16-23-25(20(5)17-32-29(39)34-30(37)38-9-2)26(33-27(23)40-24)21-14-18(3)13-19(4)15-21/h13-16,20,22,33H,8-12,17H2,1-7H3,(H2,32,34,37,39)/t20-,22?/m1/s1
• InChIKey: WEENNWDYDHERRT-PSDZMVHGSA-N
• XLogP: 6.92
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.84
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate?

The IUPAC name of ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate (CID 142864084) is ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate.

What is the SMILES notation for ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate?

The canonical SMILES for ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)NC[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3CCCC3CC)cc12.

What is the InChIKey of ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate?

The InChIKey is WEENNWDYDHERRT-PSDZMVHGSA-N. The full InChI is InChI=1S/C31H42N4O3S2/c1-8-22-11-10-12-35(22)28(36)31(6,7)24-16-23-25(20(5)17-32-29(39)34-30(37)38-9-2)26(33-27(23)40-24)21-14-18(3)13-19(4)15-21/h13-16,20,22,33H,8-12,17H2,1-7H3,(H2,32,34,37,39)/t20-,22?/m1/s1.

What are the key properties of ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate?

ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate has a molecular weight of 582.84 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[(2S)-2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]propyl]carbamothioyl]carbamate is sourced from PubChem (CID 142864084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).