(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 124767084) has the molecular formula C24H17F3N2O3S3 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name	(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID	124767084
Molecular Formula	C24H17F3N2O3S3
Molecular Weight	534.61 g/mol
Exact Mass	534.04
IUPAC Name	(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C24H17F3N2O3S3/c25-24(26,27)9-3-1-4-10(7-9)29-21(30)15-11-8-12(16(15)22(29)31)18-14(11)17(13-5-2-6-33-13)19-20(34-18)28-23(32)35-19/h1-7,11-12,14-18H,8H2,(H,28,32)/t11-,12-,14-,15+,16-,17-,18-/m1/s1
InChIKey	QNYHWFSOIUCAEZ-QUEWECFLSA-N
XLogP	5.19
TPSA	70.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 124767084) is (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is QNYHWFSOIUCAEZ-QUEWECFLSA-N. The full InChI is InChI=1S/C24H17F3N2O3S3/c25-24(26,27)9-3-1-4-10(7-9)29-21(30)15-11-8-12(16(15)22(29)31)18-14(11)17(13-5-2-6-33-13)19-20(34-18)28-23(32)35-19/h1-7,11-12,14-18H,8H2,(H,28,32)/t11-,12-,14-,15+,16-,17-,18-/m1/s1.

What are the key properties of (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 534.61 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 124767084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).