2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H31N5O4S — CID 31043635

About 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 31043635) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 31043635
• Molecular Formula: C20H31N5O4S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: COCCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1
• InChI: InChI=1S/C20H31N5O4S/c1-13(25-9-7-24(8-10-25)12-16(26)22-6-11-29-2)19(28)23-20-17(18(21)27)14-4-3-5-15(14)30-20/h13H,3-12H2,1-2H3,(H2,21,27)(H,22,26)(H,23,28)/t13-/m0/s1
• InChIKey: XVMWOBGFFRNUPU-ZDUSSCGKSA-N
• XLogP: 0.04
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 31043635) is 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COCCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1.

What is the InChIKey of 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is XVMWOBGFFRNUPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-13(25-9-7-24(8-10-25)12-16(26)22-6-11-29-2)19(28)23-20-17(18(21)27)14-4-3-5-15(14)30-20/h13H,3-12H2,1-2H3,(H2,21,27)(H,22,26)(H,23,28)/t13-/m0/s1.

What are the key properties of 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 31043635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).