tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol

C20H19NNa4O7P2S — CID 44579722

IUPACtetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
SMILESO=P([O-])([O-])C(O)(CCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H23NO7P2S.4Na/c22-20(29(23,24)25,30(26,27)28)11-5-12-21-17-8-3-1-6-14(17)15-10-13-31-18-9-4-2-7-16(18)19(15)21;;;;/h1-4,6-9,22H,5,10-13H2,(H2,23,24,25)(H2,26,27,28);;;;/q;4*+1/p-4
InChIKeyFLPYVEAMZHEUJF-UHFFFAOYSA-J
MW571.35 g/mol
LogP-10.77
Rot. Bonds6

About tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol

tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol (PubChem CID 44579722) has the molecular formula C20H19NNa4O7P2S and a molecular weight of 571.35 g/mol. Its IUPAC name is tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol.

Molecular Properties

Compound Nametetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
PubChem CID44579722
Molecular FormulaC20H19NNa4O7P2S
Molecular Weight571.35 g/mol
Exact Mass570.99
IUPAC Nametetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
SMILESO=P([O-])([O-])C(O)(CCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H23NO7P2S.4Na/c22-20(29(23,24)25,30(26,27)28)11-5-12-21-17-8-3-1-6-14(17)15-10-13-31-18-9-4-2-7-16(18)19(15)21;;;;/h1-4,6-9,22H,5,10-13H2,(H2,23,24,25)(H2,26,27,28);;;;/q;4*+1/p-4
InChIKeyFLPYVEAMZHEUJF-UHFFFAOYSA-J
XLogP-10.77
TPSA151.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.35
LogP ≤ 5-10.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
CID 44579676
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241
N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 131738171
11-[2-(dimethylamino)ethyl]-6H-thiochromeno[4,3-b]indol-8-ol
CID 11638405
9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 59676060
4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
CID 155782183
5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
CID 11545552
2-carbazol-9-ylethylphosphonic acid
CID 154704302
2,3-dihydro-1-benzothiophen-4-ol
CID 12937898
2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 71618561
(2E)-2-(2,3-dihydrothiochromen-4-ylidene)acetamide
CID 67689586
11-(4-methylphenyl)-6H-thiochromeno[4,3-b]indole
CID 170896750

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol?
The IUPAC name of tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol (CID 44579722) is tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol.
What is the SMILES notation for tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol?
The canonical SMILES for tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol is O=P([O-])([O-])C(O)(CCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol?
The InChIKey is FLPYVEAMZHEUJF-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H23NO7P2S.4Na/c22-20(29(23,24)25,30(26,27)28)11-5-12-21-17-8-3-1-6-14(17)15-10-13-31-18-9-4-2-7-16(18)19(15)21;;;;/h1-4,6-9,22H,5,10-13H2,(H2,23,24,25)(H2,26,27,28);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol?
tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol has a molecular weight of 571.35 g/mol, XLogP of -10.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol is sourced from PubChem (CID 44579722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).