sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate

C17H18NNaO2S2 — CID 143757398

IUPACsodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate
SMILESO=C([O-])c1sccc1NSc1ccc(C2CCCCC2)cc1.[Na+]
InChIInChI=1S/C17H19NO2S2.Na/c19-17(20)16-15(10-11-21-16)18-22-14-8-6-13(7-9-14)12-4-2-1-3-5-12;/h6-12,18H,1-5H2,(H,19,20);/q;+1/p-1
InChIKeyNWZREUIOHZARPZ-UHFFFAOYSA-M
MW355.46 g/mol
LogP1.28
Rot. Bonds5

About sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate

sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate (PubChem CID 143757398) has the molecular formula C17H18NNaO2S2 and a molecular weight of 355.46 g/mol. Its IUPAC name is sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate
PubChem CID143757398
Molecular FormulaC17H18NNaO2S2
Molecular Weight355.46 g/mol
Exact Mass355.07
IUPAC Namesodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate
SMILESO=C([O-])c1sccc1NSc1ccc(C2CCCCC2)cc1.[Na+]
InChIInChI=1S/C17H19NO2S2.Na/c19-17(20)16-15(10-11-21-16)18-22-14-8-6-13(7-9-14)12-4-2-1-3-5-12;/h6-12,18H,1-5H2,(H,19,20);/q;+1/p-1
InChIKeyNWZREUIOHZARPZ-UHFFFAOYSA-M
XLogP1.28
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline
CID 177246483
3-(4-cyclobutylphenyl)thiophene-2-carboxylic acid
CID 116506484
N-(4-cyclohexylphenyl)sulfanyl-5-methyl-1,2-oxazol-3-amine
CID 142872045
N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine
CID 165409647
3-(4-cyclohexylphenyl)sulfanylpropanoic acid
CID 116852839
4-cyclohexyl-N'-methylbenzohydrazide
CID 116846851
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
2-(4-cyclohexylphenyl)-2-(dimethylamino)acetic acid
CID 82090569
1-[(4-cyclohexylphenyl)methyl]-3-methylurea
CID 115169108
1-(4-cyclohexylphenyl)-1-(dimethylamino)propan-2-one
CID 116859922
methyl 3-(4-cyclohexylphenyl)prop-2-ynoate
CID 176935243
[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate?
The IUPAC name of sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate (CID 143757398) is sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate.
What is the SMILES notation for sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate?
The canonical SMILES for sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate is O=C([O-])c1sccc1NSc1ccc(C2CCCCC2)cc1.[Na+].
What is the InChIKey of sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate?
The InChIKey is NWZREUIOHZARPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO2S2.Na/c19-17(20)16-15(10-11-21-16)18-22-14-8-6-13(7-9-14)12-4-2-1-3-5-12;/h6-12,18H,1-5H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate?
sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-cyclohexylphenyl)sulfanylamino]thiophene-2-carboxylate is sourced from PubChem (CID 143757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).