1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C23H19ClN2O5S2 — CID 71265640

IUPAC1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(Cl)noc1-c1cc2sc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C23H19ClN2O5S2/c1-11-5-3-4-6-13(11)12(2)30-22(29)25-18-19(31-26-20(18)24)16-9-14-15(32-16)10-17(33-14)23(7-8-23)21(27)28/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyDLVPHSYRZQHMFK-UHFFFAOYSA-N
MW503.00 g/mol
LogP7.01
Rot. Bonds6

About 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265640) has the molecular formula C23H19ClN2O5S2 and a molecular weight of 503.00 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265640
Molecular FormulaC23H19ClN2O5S2
Molecular Weight503.00 g/mol
Exact Mass502.04
IUPAC Name1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(Cl)noc1-c1cc2sc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C23H19ClN2O5S2/c1-11-5-3-4-6-13(11)12(2)30-22(29)25-18-19(31-26-20(18)24)16-9-14-15(32-16)10-17(33-14)23(7-8-23)21(27)28/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyDLVPHSYRZQHMFK-UHFFFAOYSA-N
XLogP7.01
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71265640) is 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(Cl)noc1-c1cc2sc(C3(C(=O)O)CC3)cc2s1.
What is the InChIKey of 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DLVPHSYRZQHMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S2/c1-11-5-3-4-6-13(11)12(2)30-22(29)25-18-19(31-26-20(18)24)16-9-14-15(32-16)10-17(33-14)23(7-8-23)21(27)28/h3-6,9-10,12H,7-8H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 503.00 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).