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

C26H21ClN2O3S2 — CID 98151940

IUPAC(1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H21ClN2O3S2/c1-11-2-4-12(5-3-11)17-18-15-10-16(21(18)33-23-22(17)34-26(32)28-23)20-19(15)24(30)29(25(20)31)14-8-6-13(27)7-9-14/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyHNAPUIPCBWCCQO-HOLKMYPKSA-N
MW509.05 g/mol
LogP5.08
Rot. Bonds2

About (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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 98151940) has the molecular formula C26H21ClN2O3S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID98151940
Molecular FormulaC26H21ClN2O3S2
Molecular Weight509.05 g/mol
Exact Mass508.07
IUPAC Name(1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H21ClN2O3S2/c1-11-2-4-12(5-3-11)17-18-15-10-16(21(18)33-23-22(17)34-26(32)28-23)20-19(15)24(30)29(25(20)31)14-8-6-13(27)7-9-14/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyHNAPUIPCBWCCQO-HOLKMYPKSA-N
XLogP5.08
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98062919
(1S,2R,9S,10R,11S,12S,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99992214
(1R,2R,9S,10R,11R,12R,16S)-9-(4-chlorophenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151908
(1R,2S,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151914
(1R,11S)-9-(4-fluorophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849222
(1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849322
(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124720309
(1R,2R,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124816496
(1R,2R,9R,10S,11S,12S,16R)-14-(4-chlorophenyl)-9-[4-[(4-methylphenyl)methoxy]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 19250609
(1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124825449
(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 176535659
(1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151929

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98151940) is (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]45)[C@H]23)cc1.
What is the InChIKey of (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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 HNAPUIPCBWCCQO-HOLKMYPKSA-N. The full InChI is InChI=1S/C26H21ClN2O3S2/c1-11-2-4-12(5-3-11)17-18-15-10-16(21(18)33-23-22(17)34-26(32)28-23)20-19(15)24(30)29(25(20)31)14-8-6-13(27)7-9-14/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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 509.05 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-methylphenyl)-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 98151940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).