4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane

C47H55ClN6O4S2 — CID 165074511

IUPAC4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane
SMILESC.CCc1cc2c(Cl)ncnc2s1.CCc1cc2c(N3CCC4(CC(Cc5ccc(C(=O)O)cc5)C4)C3)ncnc2s1.O=C(O)c1ccc(CC2CC3(CCNC3)C2)cc1
InChIInChI=1S/C23H25N3O2S.C15H19NO2.C8H7ClN2S.CH4/c1-2-18-10-19-20(24-14-25-21(19)29-18)26-8-7-23(13-26)11-16(12-23)9-15-3-5-17(6-4-15)22(27)28;17-14(18)13-3-1-11(2-4-13)7-12-8-15(9-12)5-6-16-10-15;1-2-5-3-6-7(9)10-4-11-8(6)12-5;/h3-6,10,14,16H,2,7-9,11-13H2,1H3,(H,27,28);1-4,12,16H,5-10H2,(H,17,18);3-4H,2H2,1H3;1H4
InChIKeyUBUODXVEMLCHTK-UHFFFAOYSA-N
MW867.58 g/mol
LogP10.66
Rot. Bonds9

About 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane

4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane (PubChem CID 165074511) has the molecular formula C47H55ClN6O4S2 and a molecular weight of 867.58 g/mol. Its IUPAC name is 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane.

Molecular Properties

Compound Name4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane
PubChem CID165074511
Molecular FormulaC47H55ClN6O4S2
Molecular Weight867.58 g/mol
Exact Mass866.34
IUPAC Name4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane
SMILESC.CCc1cc2c(Cl)ncnc2s1.CCc1cc2c(N3CCC4(CC(Cc5ccc(C(=O)O)cc5)C4)C3)ncnc2s1.O=C(O)c1ccc(CC2CC3(CCNC3)C2)cc1
InChIInChI=1S/C23H25N3O2S.C15H19NO2.C8H7ClN2S.CH4/c1-2-18-10-19-20(24-14-25-21(19)29-18)26-8-7-23(13-26)11-16(12-23)9-15-3-5-17(6-4-15)22(27)28;17-14(18)13-3-1-11(2-4-13)7-12-8-15(9-12)5-6-16-10-15;1-2-5-3-6-7(9)10-4-11-8(6)12-5;/h3-6,10,14,16H,2,7-9,11-13H2,1H3,(H,27,28);1-4,12,16H,5-10H2,(H,17,18);3-4H,2H2,1H3;1H4
InChIKeyUBUODXVEMLCHTK-UHFFFAOYSA-N
XLogP10.66
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.58
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane with MolForge

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Related Compounds

4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127026465
1-[4-(2-Azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one
CID 164951807
Tert-butyl 4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoate;2,2,2-trifluoroacetaldehyde;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid
CID 165055156
3-((4-(6-Chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)benzoic acid
CID 11632767
4-[6-Chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289549
3-[[4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid
CID 68612201
Carbon dioxide;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;prop-2-enoic acid
CID 157511765
Methyl 4-(4-chloro-6-ethylthieno[2,3-d]pyrimidin-2-yl)benzoate;methyl 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoate
CID 157780176
(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;molecular hydrogen
CID 158957856
(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
CID 159608231
Methyl 4-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)benzoate;methyl 4-[5,6-dimethyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoate
CID 160208620
Methyl 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoate;methyl 4-(4,6-dichlorothieno[2,3-d]pyrimidin-2-yl)benzoate
CID 160244412

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane?
The IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane (CID 165074511) is 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane.
What is the SMILES notation for 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane?
The canonical SMILES for 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane is C.CCc1cc2c(Cl)ncnc2s1.CCc1cc2c(N3CCC4(CC(Cc5ccc(C(=O)O)cc5)C4)C3)ncnc2s1.O=C(O)c1ccc(CC2CC3(CCNC3)C2)cc1.
What is the InChIKey of 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane?
The InChIKey is UBUODXVEMLCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S.C15H19NO2.C8H7ClN2S.CH4/c1-2-18-10-19-20(24-14-25-21(19)29-18)26-8-7-23(13-26)11-16(12-23)9-15-3-5-17(6-4-15)22(27)28;17-14(18)13-3-1-11(2-4-13)7-12-8-15(9-12)5-6-16-10-15;1-2-5-3-6-7(9)10-4-11-8(6)12-5;/h3-6,10,14,16H,2,7-9,11-13H2,1H3,(H,27,28);1-4,12,16H,5-10H2,(H,17,18);3-4H,2H2,1H3;1H4.
What are the key properties of 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane?
4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane has a molecular weight of 867.58 g/mol, XLogP of 10.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane is sourced from PubChem (CID 165074511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).