CID 147753934

C29H27BN2O7S — CID 147753934

IUPAC—
SMILES[B][C@H]1CC(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](COC(C)C)O1
InChIInChI=1S/C29H27BN2O7S/c1-14(2)36-13-25-22(12-26(30)38-25)32-28(40)31-15-3-6-19-18(9-15)27(35)39-29(19)20-7-4-16(33)10-23(20)37-24-11-17(34)5-8-21(24)29/h3-11,14,22,25-26,33-34H,12-13H2,1-2H3,(H2,31,32,40)/t22?,25-,26-/m1/s1
InChIKeyBUMNYMBIFMYCHE-FLZRTACHSA-N
MW558.42 g/mol
LogP4.03
Rot. Bonds5

About CID 147753934

CID 147753934 (PubChem CID 147753934) has the molecular formula C29H27BN2O7S and a molecular weight of 558.42 g/mol.

Molecular Properties

Compound NameCID 147753934
PubChem CID147753934
Molecular FormulaC29H27BN2O7S
Molecular Weight558.42 g/mol
Exact Mass558.16
IUPAC Name—
SMILES[B][C@H]1CC(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](COC(C)C)O1
InChIInChI=1S/C29H27BN2O7S/c1-14(2)36-13-25-22(12-26(30)38-25)32-28(40)31-15-3-6-19-18(9-15)27(35)39-29(19)20-7-4-16(33)10-23(20)37-24-11-17(34)5-8-21(24)29/h3-11,14,22,25-26,33-34H,12-13H2,1-2H3,(H2,31,32,40)/t22?,25-,26-/m1/s1
InChIKeyBUMNYMBIFMYCHE-FLZRTACHSA-N
XLogP4.03
TPSA118.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.42
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
CID 71316799
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate
CID 146664530
2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
CID 163297019
(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 99647520
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
CID 126502563
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate
CID 88904964

Frequently Asked Questions

What is the IUPAC name of CID 147753934?
The IUPAC name of CID 147753934 (CID 147753934) is not available.
What is the SMILES notation for CID 147753934?
The canonical SMILES for CID 147753934 is [B][C@H]1CC(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](COC(C)C)O1.
What is the InChIKey of CID 147753934?
The InChIKey is BUMNYMBIFMYCHE-FLZRTACHSA-N. The full InChI is InChI=1S/C29H27BN2O7S/c1-14(2)36-13-25-22(12-26(30)38-25)32-28(40)31-15-3-6-19-18(9-15)27(35)39-29(19)20-7-4-16(33)10-23(20)37-24-11-17(34)5-8-21(24)29/h3-11,14,22,25-26,33-34H,12-13H2,1-2H3,(H2,31,32,40)/t22?,25-,26-/m1/s1.
What are the key properties of CID 147753934?
CID 147753934 has a molecular weight of 558.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147753934 is sourced from PubChem (CID 147753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).