ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane

C23H39N3O2S — CID 169133600

IUPACethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane
SMILESC=C/C(=C\C)c1ccc2c(c1)C(=O)N(CCNC)CC(=O)N2.CC.CCC.CS
InChIInChI=1S/C17H21N3O2.C3H8.C2H6.CH4S/c1-4-12(5-2)13-6-7-15-14(10-13)17(22)20(9-8-18-3)11-16(21)19-15;1-3-2;2*1-2/h4-7,10,18H,1,8-9,11H2,2-3H3,(H,19,21);3H2,1-2H3;1-2H3;2H,1H3/b12-5+;;;
InChIKeyFSSWLQJQBRLDPG-VEQYZDBVSA-N
MW421.65 g/mol
LogP4.88
Rot. Bonds5

About ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane

ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane (PubChem CID 169133600) has the molecular formula C23H39N3O2S and a molecular weight of 421.65 g/mol. Its IUPAC name is ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane.

Molecular Properties

Compound Nameethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane
PubChem CID169133600
Molecular FormulaC23H39N3O2S
Molecular Weight421.65 g/mol
Exact Mass421.28
IUPAC Nameethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane
SMILESC=C/C(=C\C)c1ccc2c(c1)C(=O)N(CCNC)CC(=O)N2.CC.CCC.CS
InChIInChI=1S/C17H21N3O2.C3H8.C2H6.CH4S/c1-4-12(5-2)13-6-7-15-14(10-13)17(22)20(9-8-18-3)11-16(21)19-15;1-3-2;2*1-2/h4-7,10,18H,1,8-9,11H2,2-3H3,(H,19,21);3H2,1-2H3;1-2H3;2H,1H3/b12-5+;;;
InChIKeyFSSWLQJQBRLDPG-VEQYZDBVSA-N
XLogP4.88
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane?
The IUPAC name of ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane (CID 169133600) is ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane.
What is the SMILES notation for ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane?
The canonical SMILES for ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane is C=C/C(=C\C)c1ccc2c(c1)C(=O)N(CCNC)CC(=O)N2.CC.CCC.CS.
What is the InChIKey of ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane?
The InChIKey is FSSWLQJQBRLDPG-VEQYZDBVSA-N. The full InChI is InChI=1S/C17H21N3O2.C3H8.C2H6.CH4S/c1-4-12(5-2)13-6-7-15-14(10-13)17(22)20(9-8-18-3)11-16(21)19-15;1-3-2;2*1-2/h4-7,10,18H,1,8-9,11H2,2-3H3,(H,19,21);3H2,1-2H3;1-2H3;2H,1H3/b12-5+;;;.
What are the key properties of ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane?
ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane has a molecular weight of 421.65 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;4-[2-(methylamino)ethyl]-7-[(3E)-penta-1,3-dien-3-yl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione;propane is sourced from PubChem (CID 169133600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).