tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate

C15H18ClNO2S — CID 91515367

IUPACtert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C2C=CC(Cl)=CC2)csc1N
InChIInChI=1S/C15H18ClNO2S/c1-15(2,3)19-14(18)12-11(8-20-13(12)17)9-4-6-10(16)7-5-9/h4,6-9H,5,17H2,1-3H3
InChIKeyQDDZFWNXPCDVRE-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate

tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate (PubChem CID 91515367) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate
PubChem CID91515367
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Nametert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C2C=CC(Cl)=CC2)csc1N
InChIInChI=1S/C15H18ClNO2S/c1-15(2,3)19-14(18)12-11(8-20-13(12)17)9-4-6-10(16)7-5-9/h4,6-9H,5,17H2,1-3H3
InChIKeyQDDZFWNXPCDVRE-UHFFFAOYSA-N
XLogP4.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62633873
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tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
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ethyl 2-amino-4-cyclohept-3-en-1-ylthiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate (CID 91515367) is tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(C2C=CC(Cl)=CC2)csc1N.
What is the InChIKey of tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate?
The InChIKey is QDDZFWNXPCDVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-15(2,3)19-14(18)12-11(8-20-13(12)17)9-4-6-10(16)7-5-9/h4,6-9H,5,17H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate?
tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate has a molecular weight of 311.83 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 91515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).