(1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C25H24ClNO3S2 — CID 124769436

About (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 124769436) has the molecular formula C25H24ClNO3S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 124769436
• Molecular Formula: C25H24ClNO3S2
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.09
• IUPAC Name: (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C25H24ClNO3S2/c1-29-19-11-15(7-8-18(19)30-12-13-3-2-4-17(26)9-13)21-20-14-5-6-16(10-14)22(20)31-24-23(21)32-25(28)27-24/h2-4,7-9,11,14,16,20-22H,5-6,10,12H2,1H3,(H,27,28)/t14-,16-,20-,21-,22+/m0/s1
• InChIKey: VMLMMWGSJCHEAD-VRYVMVSQSA-N
• XLogP: 6.33
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.06
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 124769436) is (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is VMLMMWGSJCHEAD-VRYVMVSQSA-N. The full InChI is InChI=1S/C25H24ClNO3S2/c1-29-19-11-15(7-8-18(19)30-12-13-3-2-4-17(26)9-13)21-20-14-5-6-16(10-14)22(20)31-24-23(21)32-25(28)27-24/h2-4,7-9,11,14,16,20-22H,5-6,10,12H2,1H3,(H,27,28)/t14-,16-,20-,21-,22+/m0/s1.

What are the key properties of (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 486.06 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 124769436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).