1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

C26H30ClN3O3S — CID 157281457

About 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 157281457) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• PubChem CID: 157281457
• Molecular Formula: C26H30ClN3O3S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.17
• IUPAC Name: 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• SMILES: C=C1CCC[C@H](N2Cc3c(csc3CNC(=O)Nc3cc(Cl)c(C)c(C(C)C)c3)C2=O)C(=O)C1
• InChI: InChI=1S/C26H30ClN3O3S/c1-14(2)18-9-17(10-21(27)16(18)4)29-26(33)28-11-24-19-12-30(25(32)20(19)13-34-24)22-7-5-6-15(3)8-23(22)31/h9-10,13-14,22H,3,5-8,11-12H2,1-2,4H3,(H2,28,29,33)/t22-/m0/s1
• InChIKey: PTTLXOFLBGIGRD-QFIPXVFZSA-N
• XLogP: 6.18
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The IUPAC name of 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 157281457) is 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The canonical SMILES for 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is C=C1CCC[C@H](N2Cc3c(csc3CNC(=O)Nc3cc(Cl)c(C)c(C(C)C)c3)C2=O)C(=O)C1.

What is the InChIKey of 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The InChIKey is PTTLXOFLBGIGRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-14(2)18-9-17(10-21(27)16(18)4)29-26(33)28-11-24-19-12-30(25(32)20(19)13-34-24)22-7-5-6-15(3)8-23(22)31/h9-10,13-14,22H,3,5-8,11-12H2,1-2,4H3,(H2,28,29,33)/t22-/m0/s1.

What are the key properties of 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 500.06 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 157281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).