8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine

C29H28ClF3N6O2S2 — CID 166145839

IUPAC8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)C[C@@H]1C.c1cncnc1
InChIInChI=1S/C25H24ClF3N4O2S2.C4H4N2/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-6-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H/t13-,14?;/m0./s1
InChIKeyLBKZRYQFCCGHFI-GPFYXIAXSA-N
MW649.16 g/mol
LogP6.38
Rot. Bonds3

About 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine

8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine (PubChem CID 166145839) has the molecular formula C29H28ClF3N6O2S2 and a molecular weight of 649.16 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine.

Molecular Properties

Compound Name8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine
PubChem CID166145839
Molecular FormulaC29H28ClF3N6O2S2
Molecular Weight649.16 g/mol
Exact Mass648.14
IUPAC Name8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)C[C@@H]1C.c1cncnc1
InChIInChI=1S/C25H24ClF3N4O2S2.C4H4N2/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-6-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H/t13-,14?;/m0./s1
InChIKeyLBKZRYQFCCGHFI-GPFYXIAXSA-N
XLogP6.38
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine?
The IUPAC name of 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine (CID 166145839) is 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine.
What is the SMILES notation for 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine?
The canonical SMILES for 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine is C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)C[C@@H]1C.c1cncnc1.
What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine?
The InChIKey is LBKZRYQFCCGHFI-GPFYXIAXSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2S2.C4H4N2/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-6-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H/t13-,14?;/m0./s1.
What are the key properties of 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine?
8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine has a molecular weight of 649.16 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorothiophen-2-yl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;pyrimidine is sourced from PubChem (CID 166145839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).