propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate

C28H27N3O4S2 — CID 77106890

IUPACpropan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)CC1
InChIInChI=1S/C28H27N3O4S2/c1-17(2)34-26(32)28(12-13-28)24-15-23-22(37-24)14-21(36-23)11-10-20-16-29-31(4)25(20)30-27(33)35-18(3)19-8-6-5-7-9-19/h5-9,14-18H,12-13H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyWYAARTFFLOHELG-GOSISDBHSA-N
MW533.68 g/mol
LogP6.39
Rot. Bonds6

About propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate

propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (PubChem CID 77106890) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
PubChem CID77106890
Molecular FormulaC28H27N3O4S2
Molecular Weight533.68 g/mol
Exact Mass533.14
IUPAC Namepropan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)CC1
InChIInChI=1S/C28H27N3O4S2/c1-17(2)34-26(32)28(12-13-28)24-15-23-22(37-24)14-21(36-23)11-10-20-16-29-31(4)25(20)30-27(33)35-18(3)19-8-6-5-7-9-19/h5-9,14-18H,12-13H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyWYAARTFFLOHELG-GOSISDBHSA-N
XLogP6.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (CID 77106890) is propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is CC(C)OC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)CC1.
What is the InChIKey of propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?
The InChIKey is WYAARTFFLOHELG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-17(2)34-26(32)28(12-13-28)24-15-23-22(37-24)14-21(36-23)11-10-20-16-29-31(4)25(20)30-27(33)35-18(3)19-8-6-5-7-9-19/h5-9,14-18H,12-13H2,1-4H3,(H,30,33)/t18-/m1/s1.
What are the key properties of propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?
propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 77106890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).