CID 168969545

C30H29N2O7SSe — CID 168969545

IUPAC—
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C30H29N2O7SSe/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35/h6-16H,17H2,1-5H3,(H,34,35)
InChIKeyIEHMCTMZTNFNAO-UHFFFAOYSA-N
MW640.60 g/mol
LogP4.73
Rot. Bonds9

About CID 168969545

CID 168969545 (PubChem CID 168969545) has the molecular formula C30H29N2O7SSe and a molecular weight of 640.60 g/mol.

Molecular Properties

Compound NameCID 168969545
PubChem CID168969545
Molecular FormulaC30H29N2O7SSe
Molecular Weight640.60 g/mol
Exact Mass641.09
IUPAC Name—
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C30H29N2O7SSe/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35/h6-16H,17H2,1-5H3,(H,34,35)
InChIKeyIEHMCTMZTNFNAO-UHFFFAOYSA-N
XLogP4.73
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methyl-phenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
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1-[4-[5-(3-Methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 42789092
5-(2-methoxyphenyl)-N,1,4-trimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807994
2-[1-(4-Methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid
CID 69088842
Methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
CID 168969513
CID 168969544
CID 168969544
2-[4-[(3-Methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
CID 168969704
CID 168969755
CID 168969755
[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
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[5-(3-Methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of CID 168969545?
The IUPAC name of CID 168969545 (CID 168969545) is not available.
What is the SMILES notation for CID 168969545?
The canonical SMILES for CID 168969545 is COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C.
What is the InChIKey of CID 168969545?
The InChIKey is IEHMCTMZTNFNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O7SSe/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35/h6-16H,17H2,1-5H3,(H,34,35).
What are the key properties of CID 168969545?
CID 168969545 has a molecular weight of 640.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168969545 is sourced from PubChem (CID 168969545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).