8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C30H26ClF4N5O2S2 — CID 166145968

IUPAC8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccncc2F)C3)CC1C
InChIInChI=1S/C30H26ClF4N5O2S2/c1-4-24(41)40-15(2)10-38(11-16(40)3)28-20-8-21(30(33,34)35)25(23-7-18(31)14-43-23)27-26(20)39(29(42)37-28)12-17(13-44-27)19-5-6-36-9-22(19)32/h4-9,14-17H,1,10-13H2,2-3H3
InChIKeyGCIOCFWXJJLKEV-UHFFFAOYSA-N
MW664.15 g/mol
LogP6.83
Rot. Bonds4

About 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145968) has the molecular formula C30H26ClF4N5O2S2 and a molecular weight of 664.15 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID166145968
Molecular FormulaC30H26ClF4N5O2S2
Molecular Weight664.15 g/mol
Exact Mass663.12
IUPAC Name8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccncc2F)C3)CC1C
InChIInChI=1S/C30H26ClF4N5O2S2/c1-4-24(41)40-15(2)10-38(11-16(40)3)28-20-8-21(30(33,34)35)25(23-7-18(31)14-43-23)27-26(20)39(29(42)37-28)12-17(13-44-27)19-5-6-36-9-22(19)32/h4-9,14-17H,1,10-13H2,2-3H3
InChIKeyGCIOCFWXJJLKEV-UHFFFAOYSA-N
XLogP6.83
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.15
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145968) is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccncc2F)C3)CC1C.
What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is GCIOCFWXJJLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N5O2S2/c1-4-24(41)40-15(2)10-38(11-16(40)3)28-20-8-21(30(33,34)35)25(23-7-18(31)14-43-23)27-26(20)39(29(42)37-28)12-17(13-44-27)19-5-6-36-9-22(19)32/h4-9,14-17H,1,10-13H2,2-3H3.
What are the key properties of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 664.15 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166145968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).