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2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane

C25H21Cl2F6N5O3S2 — CID 163615395

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(c1nc(Cl)nc2cc(C(F)(F)F)sc12)N1CCCC1
InChIInChI=1S/C12H9ClF3N3OS.C8H2ClF3N2O2S.C5H10/c13-11-17-6-5-7(12(14,15)16)21-9(6)8(18-11)10(20)19-3-1-2-4-19;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;1-2-4-5-3-1/h5H,1-4H2;1H,(H,15,16);1-5H2
InChIKeyHJNPWEWIALHKCQ-UHFFFAOYSA-N
MW688.50 g/mol
LogP8.61
Rot. Bonds2

About 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane

2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane (PubChem CID 163615395) has the molecular formula C25H21Cl2F6N5O3S2 and a molecular weight of 688.50 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
PubChem CID163615395
Molecular FormulaC25H21Cl2F6N5O3S2
Molecular Weight688.50 g/mol
Exact Mass687.04
IUPAC Name2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(c1nc(Cl)nc2cc(C(F)(F)F)sc12)N1CCCC1
InChIInChI=1S/C12H9ClF3N3OS.C8H2ClF3N2O2S.C5H10/c13-11-17-6-5-7(12(14,15)16)21-9(6)8(18-11)10(20)19-3-1-2-4-19;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;1-2-4-5-3-1/h5H,1-4H2;1H,(H,15,16);1-5H2
InChIKeyHJNPWEWIALHKCQ-UHFFFAOYSA-N
XLogP8.61
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.50
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The IUPAC name of 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane (CID 163615395) is 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane is C1CCCC1.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(c1nc(Cl)nc2cc(C(F)(F)F)sc12)N1CCCC1.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The InChIKey is HJNPWEWIALHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3OS.C8H2ClF3N2O2S.C5H10/c13-11-17-6-5-7(12(14,15)16)21-9(6)8(18-11)10(20)19-3-1-2-4-19;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;1-2-4-5-3-1/h5H,1-4H2;1H,(H,15,16);1-5H2.
What are the key properties of 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane has a molecular weight of 688.50 g/mol, XLogP of 8.61, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane is sourced from PubChem (CID 163615395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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