5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H41N3O5S3 — CID 76697818

IUPAC5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1CSCC(OCCN2C(=CC=C3C(=O)N(CCOC)C(=S)N(CCOC)C3=O)C(C)(C)c3ccccc32)CSC1
InChIInChI=1S/C31H41N3O5S3/c1-22-18-41-20-23(21-42-19-22)39-17-14-32-26-9-7-6-8-25(26)31(2,3)27(32)11-10-24-28(35)33(12-15-37-4)30(40)34(29(24)36)13-16-38-5/h6-11,23H,1,12-21H2,2-5H3
InChIKeyFERYSAAJRMYUGJ-UHFFFAOYSA-N
MW631.89 g/mol
LogP4.26
Rot. Bonds11

About 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 76697818) has the molecular formula C31H41N3O5S3 and a molecular weight of 631.89 g/mol. Its IUPAC name is 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID76697818
Molecular FormulaC31H41N3O5S3
Molecular Weight631.89 g/mol
Exact Mass631.22
IUPAC Name5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1CSCC(OCCN2C(=CC=C3C(=O)N(CCOC)C(=S)N(CCOC)C3=O)C(C)(C)c3ccccc32)CSC1
InChIInChI=1S/C31H41N3O5S3/c1-22-18-41-20-23(21-42-19-22)39-17-14-32-26-9-7-6-8-25(26)31(2,3)27(32)11-10-24-28(35)33(12-15-37-4)30(40)34(29(24)36)13-16-38-5/h6-11,23H,1,12-21H2,2-5H3
InChIKeyFERYSAAJRMYUGJ-UHFFFAOYSA-N
XLogP4.26
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 76697818) is 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=C1CSCC(OCCN2C(=CC=C3C(=O)N(CCOC)C(=S)N(CCOC)C3=O)C(C)(C)c3ccccc32)CSC1.
What is the InChIKey of 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FERYSAAJRMYUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S3/c1-22-18-41-20-23(21-42-19-22)39-17-14-32-26-9-7-6-8-25(26)31(2,3)27(32)11-10-24-28(35)33(12-15-37-4)30(40)34(29(24)36)13-16-38-5/h6-11,23H,1,12-21H2,2-5H3.
What are the key properties of 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 631.89 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,3-dimethyl-1-[2-[(7-methylidene-1,5-dithiocan-3-yl)oxy]ethyl]indol-2-ylidene]ethylidene]-1,3-bis(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 76697818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).