CID 71771073

C20H20N4O4S — CID 71771073

IUPAC—
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc([S+](=O)([O-])Nc3cccnc3)c2)c1C
InChIInChI=1S/C20H20N4O4S/c1-12-18(14(3)25)13(2)22-19(12)20(26)23-15-6-4-8-17(10-15)29(27,28)24-16-7-5-9-21-11-16/h4-11H,1-3H3,(H3-,22,23,24,25,26,27,28)
InChIKeyURNWMAJJDMHFMY-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.50
Rot. Bonds6

About CID 71771073

CID 71771073 (PubChem CID 71771073) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol.

Molecular Properties

Compound NameCID 71771073
PubChem CID71771073
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name—
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc([S+](=O)([O-])Nc3cccnc3)c2)c1C
InChIInChI=1S/C20H20N4O4S/c1-12-18(14(3)25)13(2)22-19(12)20(26)23-15-6-4-8-17(10-15)29(27,28)24-16-7-5-9-21-11-16/h4-11H,1-3H3,(H3-,22,23,24,25,26,27,28)
InChIKeyURNWMAJJDMHFMY-UHFFFAOYSA-N
XLogP3.50
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3,5-dimethyl-N-(3-propan-2-ylphenyl)-1H-pyrrole-2-carboxamide
CID 36567496
4-acetyl-3,5-dimethyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide
CID 32838268
CID 71771067
CID 71771067
4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 71771099
3,5-dimethyl-N-pyridin-3-yl-1H-indole-2-carboxamide
CID 84579294
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212
2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
CID 74245712
4-acetyl-3,5-dimethyl-N-[4-(methylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 46603718
4-acetyl-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 25335187
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
4-acetyl-3-ethyl-5-methyl-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 47266692
methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46602095

Frequently Asked Questions

What is the IUPAC name of CID 71771073?
The IUPAC name of CID 71771073 (CID 71771073) is not available.
What is the SMILES notation for CID 71771073?
The canonical SMILES for CID 71771073 is CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc([S+](=O)([O-])Nc3cccnc3)c2)c1C.
What is the InChIKey of CID 71771073?
The InChIKey is URNWMAJJDMHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-18(14(3)25)13(2)22-19(12)20(26)23-15-6-4-8-17(10-15)29(27,28)24-16-7-5-9-21-11-16/h4-11H,1-3H3,(H3-,22,23,24,25,26,27,28).
What are the key properties of CID 71771073?
CID 71771073 has a molecular weight of 412.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71771073 is sourced from PubChem (CID 71771073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).