(10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C23H21ClN2O3S — CID 124823555

About (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124823555) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 124823555
• Molecular Formula: C23H21ClN2O3S
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.10
• IUPAC Name: (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(Cl)cc3C=C[C@@H]21
• InChI: InChI=1S/C23H21ClN2O3S/c1-2-3-10-25-22(28)18-16-8-6-13-12-14(24)7-9-15(13)26(16)20(19(18)23(25)29)21(27)17-5-4-11-30-17/h4-9,11-12,16,18-20H,2-3,10H2,1H3/t16-,18-,19-,20+/m0/s1
• InChIKey: DHFHICQQFCQDAA-FRYIKTPZSA-N
• XLogP: 4.27
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124823555) is (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(Cl)cc3C=C[C@@H]21.

What is the InChIKey of (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is DHFHICQQFCQDAA-FRYIKTPZSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-2-3-10-25-22(28)18-16-8-6-13-12-14(24)7-9-15(13)26(16)20(19(18)23(25)29)21(27)17-5-4-11-30-17/h4-9,11-12,16,18-20H,2-3,10H2,1H3/t16-,18-,19-,20+/m0/s1.

What are the key properties of (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 440.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124823555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).