[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C30H29FN2O3S2 — CID 99845706

IUPAC[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C30H29FN2O3S2/c31-22-9-4-8-21(18-22)30(13-1-2-14-30)29(35)36-19-26(34)33-28(25-12-6-16-38-25)24-11-3-7-20(27(24)32-33)17-23-10-5-15-37-23/h4-6,8-10,12,15-18,24,28H,1-3,7,11,13-14,19H2/b20-17-/t24-,28-/m0/s1
InChIKeyQYSJSROJINFBMD-JFFNHNPXSA-N
MW548.71 g/mol
LogP7.13
Rot. Bonds6

About [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 99845706) has the molecular formula C30H29FN2O3S2 and a molecular weight of 548.71 g/mol. Its IUPAC name is [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID99845706
Molecular FormulaC30H29FN2O3S2
Molecular Weight548.71 g/mol
Exact Mass548.16
IUPAC Name[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C30H29FN2O3S2/c31-22-9-4-8-21(18-22)30(13-1-2-14-30)29(35)36-19-26(34)33-28(25-12-6-16-38-25)24-11-3-7-20(27(24)32-33)17-23-10-5-15-37-23/h4-6,8-10,12,15-18,24,28H,1-3,7,11,13-14,19H2/b20-17-/t24-,28-/m0/s1
InChIKeyQYSJSROJINFBMD-JFFNHNPXSA-N
XLogP7.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 99845706) is [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1.
What is the InChIKey of [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is QYSJSROJINFBMD-JFFNHNPXSA-N. The full InChI is InChI=1S/C30H29FN2O3S2/c31-22-9-4-8-21(18-22)30(13-1-2-14-30)29(35)36-19-26(34)33-28(25-12-6-16-38-25)24-11-3-7-20(27(24)32-33)17-23-10-5-15-37-23/h4-6,8-10,12,15-18,24,28H,1-3,7,11,13-14,19H2/b20-17-/t24-,28-/m0/s1.
What are the key properties of [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 99845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).