(9S)-9-[4-(diethylamino)phenyl]-14-(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

About (9S)-9-[4-(diethylamino)phenyl]-14-(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

(9S)-9-[4-(diethylamino)phenyl]-14-(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 (PubChem CID 78579405) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is (9S)-9-[4-(diethylamino)phenyl]-14-(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.

Molecular Properties

Compound Name	(9S)-9-[4-(diethylamino)phenyl]-14-(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
PubChem CID	78579405
Molecular Formula	C30H31N3O4S2
Molecular Weight	561.73 g/mol
Exact Mass	561.18
IUPAC Name	(9S)-9-[4-(diethylamino)phenyl]-14-(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
SMILES	CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)cc1
InChI	InChI=1S/C30H31N3O4S2/c1-4-32(5-2)16-8-6-15(7-9-16)21-22-19-14-20(25(22)38-27-26(21)39-30(36)31-27)24-23(19)28(34)33(29(24)35)17-10-12-18(37-3)13-11-17/h6-13,19-25H,4-5,14H2,1-3H3,(H,31,36)
InChIKey	PUTRLJFPYKHXAA-UHFFFAOYSA-N
XLogP	4.97
TPSA	82.71 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 (9S)-9-[4-(diethylamino)phenyl]-14-(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?

The IUPAC name of (9S)-9-[4-(diethylamino)phenyl]-14-(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 78579405) is (9S)-9-[4-(diethylamino)phenyl]-14-(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.

What is the SMILES notation for (9S)-9-[4-(diethylamino)phenyl]-14-(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?

The canonical SMILES for (9S)-9-[4-(diethylamino)phenyl]-14-(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 is CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)cc1.

What is the InChIKey of (9S)-9-[4-(diethylamino)phenyl]-14-(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?

The InChIKey is PUTRLJFPYKHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c1-4-32(5-2)16-8-6-15(7-9-16)21-22-19-14-20(25(22)38-27-26(21)39-30(36)31-27)24-23(19)28(34)33(29(24)35)17-10-12-18(37-3)13-11-17/h6-13,19-25H,4-5,14H2,1-3H3,(H,31,36).

What are the key properties of (9S)-9-[4-(diethylamino)phenyl]-14-(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?

(9S)-9-[4-(diethylamino)phenyl]-14-(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 has a molecular weight of 561.73 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[4-(diethylamino)phenyl]-14-(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 is sourced from PubChem (CID 78579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).