N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide

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

N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 98170836) has the molecular formula C26H25ClN2O4S2 and a molecular weight of 529.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

Compound Name	N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
PubChem CID	98170836
Molecular Formula	C26H25ClN2O4S2
Molecular Weight	529.08 g/mol
Exact Mass	528.09
IUPAC Name	N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
SMILES	COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C26H25ClN2O4S2/c1-32-19-11-14(4-9-18(19)33-12-20(30)28-17-7-5-16(27)6-8-17)22-21-13-2-3-15(10-13)23(21)34-25-24(22)35-26(31)29-25/h4-9,11,13,15,21-23H,2-3,10,12H2,1H3,(H,28,30)(H,29,31)/t13-,15-,21-,22-,23+/m1/s1
InChIKey	FWXDOGUAZXMQDL-MZOSPKGGSA-N
XLogP	5.77
TPSA	80.42 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide (CID 98170836) is N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide is COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@H](C4)[C@H]23)ccc1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is FWXDOGUAZXMQDL-MZOSPKGGSA-N. The full InChI is InChI=1S/C26H25ClN2O4S2/c1-32-19-11-14(4-9-18(19)33-12-20(30)28-17-7-5-16(27)6-8-17)22-21-13-2-3-15(10-13)23(21)34-25-24(22)35-26(31)29-25/h4-9,11,13,15,21-23H,2-3,10,12H2,1H3,(H,28,30)(H,29,31)/t13-,15-,21-,22-,23+/m1/s1.

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

N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 529.08 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 98170836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).