methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

C16H16N2O5S2 — CID 39343906

IUPACmethyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C16H16N2O5S2/c1-9(2)15-17-11-8-10(4-5-12(11)23-15)18-25(20,21)13-6-7-24-14(13)16(19)22-3/h4-9,18H,1-3H3
InChIKeyUGSQEVVJGGYVPZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 39343906) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID39343906
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Namemethyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C16H16N2O5S2/c1-9(2)15-17-11-8-10(4-5-12(11)23-15)18-25(20,21)13-6-7-24-14(13)16(19)22-3/h4-9,18H,1-3H3
InChIKeyUGSQEVVJGGYVPZ-UHFFFAOYSA-N
XLogP3.60
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(3-methyl-4-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 3783614
methyl 3-[(3,4-dimethylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 5069019
methyl 3-[(4-bromophenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832158
4-[(4-methoxyphenyl)sulfamoyl]-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46401839
2,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 84563253
methyl 3-[(4-ethoxyphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16831992
3,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46424516
methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 5163836
methyl 3-(1,3-thiazol-2-ylsulfamoyl)thiophene-2-carboxylate
CID 25044512
(2R)-N-carbamoyl-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propanamide
CID 34339582
methyl 3-(3-methylbutan-2-ylsulfamoyl)thiophene-2-carboxylate
CID 78836894
methyl 3-[[4-(5-carbamoyltetrazol-2-yl)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 71792239

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 39343906) is methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc(C(C)C)nc2c1.
What is the InChIKey of methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is UGSQEVVJGGYVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-9(2)15-17-11-8-10(4-5-12(11)23-15)18-25(20,21)13-6-7-24-14(13)16(19)22-3/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 39343906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).