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

C30H27BrF3N5O3S2 — CID 166145808

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

(12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145808) has the molecular formula C30H27BrF3N5O3S2 and a molecular weight of 706.61 g/mol. Its IUPAC name is (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166145808
• Molecular Formula: C30H27BrF3N5O3S2
• Molecular Weight: 706.61 g/mol
• Exact Mass: 705.07
• IUPAC Name: (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)cs5)c(C(F)(F)F)cc24)SC[C@@H](Oc2ccccn2)C3)C[C@@H]1C
• InChI: InChI=1S/C30H27BrF3N5O3S2/c1-4-24(40)39-16(2)11-37(12-17(39)3)28-20-10-21(30(32,33)34)25(22-9-18(31)14-43-22)27-26(20)38(29(41)36-28)13-19(15-44-27)42-23-7-5-6-8-35-23/h4-10,14,16-17,19H,1,11-13,15H2,2-3H3/t16-,17+,19-/m0/s1
• InChIKey: SMVIGTXBDIPRGQ-SCTDSRPQSA-N
• XLogP: 6.47
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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 (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145808) is (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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 (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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 (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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(Br)cs5)c(C(F)(F)F)cc24)SC[C@@H](Oc2ccccn2)C3)C[C@@H]1C.

What is the InChIKey of (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is SMVIGTXBDIPRGQ-SCTDSRPQSA-N. The full InChI is InChI=1S/C30H27BrF3N5O3S2/c1-4-24(40)39-16(2)11-37(12-17(39)3)28-20-10-21(30(32,33)34)25(22-9-18(31)14-43-22)27-26(20)38(29(41)36-28)13-19(15-44-27)42-23-7-5-6-8-35-23/h4-10,14,16-17,19H,1,11-13,15H2,2-3H3/t16-,17+,19-/m0/s1.

What are the key properties of (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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 706.61 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(4-bromothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yloxy-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 166145808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).