[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate

C20H21ClN4O6S2 — CID 10142409

IUPAC[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate
SMILESCc1cc(S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)Nc2c(C)cc(C)c(OC(N)=O)c2C)s1
InChIInChI=1S/C20H21ClN4O6S2/c1-8-6-9(2)16(30-20(22)27)11(4)15(8)23-18(26)17-13(7-10(3)32-17)33(28,29)25-19-14(21)12(5)24-31-19/h6-7,25H,1-5H3,(H2,22,27)(H,23,26)
InChIKeyKPMBPAOKJCMTBN-UHFFFAOYSA-N
MW513.00 g/mol
LogP4.44
Rot. Bonds6

About [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate

[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate (PubChem CID 10142409) has the molecular formula C20H21ClN4O6S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate.

Molecular Properties

Compound Name[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate
PubChem CID10142409
Molecular FormulaC20H21ClN4O6S2
Molecular Weight513.00 g/mol
Exact Mass512.06
IUPAC Name[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate
SMILESCc1cc(S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)Nc2c(C)cc(C)c(OC(N)=O)c2C)s1
InChIInChI=1S/C20H21ClN4O6S2/c1-8-6-9(2)16(30-20(22)27)11(4)15(8)23-18(26)17-13(7-10(3)32-17)33(28,29)25-19-14(21)12(5)24-31-19/h6-7,25H,1-5H3,(H2,22,27)(H,23,26)
InChIKeyKPMBPAOKJCMTBN-UHFFFAOYSA-N
XLogP4.44
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate?
The IUPAC name of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate (CID 10142409) is [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate.
What is the SMILES notation for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate?
The canonical SMILES for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate is Cc1cc(S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)Nc2c(C)cc(C)c(OC(N)=O)c2C)s1.
What is the InChIKey of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate?
The InChIKey is KPMBPAOKJCMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6S2/c1-8-6-9(2)16(30-20(22)27)11(4)15(8)23-18(26)17-13(7-10(3)32-17)33(28,29)25-19-14(21)12(5)24-31-19/h6-7,25H,1-5H3,(H2,22,27)(H,23,26).
What are the key properties of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate?
[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate has a molecular weight of 513.00 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate is sourced from PubChem (CID 10142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).