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

C30H27ClF3N5O2S2 — CID 166145953

IUPAC8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccccn2)C3)C[C@@H]1C
InChIInChI=1S/C30H27ClF3N5O2S2/c1-4-24(40)39-16(2)11-37(12-17(39)3)28-20-10-21(30(32,33)34)25(23-9-19(31)15-42-23)27-26(20)38(29(41)36-28)13-18(14-43-27)22-7-5-6-8-35-22/h4-10,15-18H,1,11-14H2,2-3H3/t16-,17+,18?
InChIKeyDNEVNVXWPBWZDE-JWTNVVGKSA-N
MW646.16 g/mol
LogP6.69
Rot. Bonds4

About 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145953) has the molecular formula C30H27ClF3N5O2S2 and a molecular weight of 646.16 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID166145953
Molecular FormulaC30H27ClF3N5O2S2
Molecular Weight646.16 g/mol
Exact Mass645.12
IUPAC Name8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccccn2)C3)C[C@@H]1C
InChIInChI=1S/C30H27ClF3N5O2S2/c1-4-24(40)39-16(2)11-37(12-17(39)3)28-20-10-21(30(32,33)34)25(23-9-19(31)15-42-23)27-26(20)38(29(41)36-28)13-18(14-43-27)22-7-5-6-8-35-22/h4-10,15-18H,1,11-14H2,2-3H3/t16-,17+,18?
InChIKeyDNEVNVXWPBWZDE-JWTNVVGKSA-N
XLogP6.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 56.69
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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145953) is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(c2ccccn2)C3)C[C@@H]1C.
What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is DNEVNVXWPBWZDE-JWTNVVGKSA-N. The full InChI is InChI=1S/C30H27ClF3N5O2S2/c1-4-24(40)39-16(2)11-37(12-17(39)3)28-20-10-21(30(32,33)34)25(23-9-19(31)15-42-23)27-26(20)38(29(41)36-28)13-18(14-43-27)22-7-5-6-8-35-22/h4-10,15-18H,1,11-14H2,2-3H3/t16-,17+,18?.
What are the key properties of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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 646.16 g/mol, XLogP of 6.69, 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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-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 166145953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).