[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

C21H23ClN4O6S2 — CID 4834657

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4834657) has the molecular formula C21H23ClN4O6S2 and a molecular weight of 527.02 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 4834657
• Molecular Formula: C21H23ClN4O6S2
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.07
• IUPAC Name: [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2
• InChI: InChI=1S/C21H23ClN4O6S2/c1-11-13(19(22)26(25-11)12-7-8-34(30,31)10-12)5-6-17(28)32-9-16(27)24-21-18(20(23)29)14-3-2-4-15(14)33-21/h5-6,12H,2-4,7-10H2,1H3,(H2,23,29)(H,24,27)
• InChIKey: IHTPGYJMOPXLOB-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 150.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 4834657) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2.

What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is IHTPGYJMOPXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S2/c1-11-13(19(22)26(25-11)12-7-8-34(30,31)10-12)5-6-17(28)32-9-16(27)24-21-18(20(23)29)14-3-2-4-15(14)33-21/h5-6,12H,2-4,7-10H2,1H3,(H2,23,29)(H,24,27).

What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 527.02 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4834657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).